Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(Thio-phen-2-yl)ethyl 4-methyl-benzene-sulfonate.

ABSTRACT: In the title mol-ecule, C(13)H(14)O(3)S(2), the thio-phene and benzene rings form a dihedral angle of 13.86 (13)°. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the ab plane.

SUBMITTER: Liang YS

PROVIDER: S-EPMC3151917 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-(1,3-Dioxoisoindolin-2-yl)ethyl 4-methyl-benzene-sulfonate.

Project description:In the title mol-ecule, C(17)H(15)NO(5)S, the dihedral angle between the essentially planar atoms of the tosyl moiety (the S atom and the seven tolyl C atoms) and the phthalimide moiety is 6.089 (3)°. The mol-ecule is folded about the ethyl-ene bridge, adopting a staggered conformation such that the benzene ring of the tosyl group and the five-membered ring of the phthalimide moiety have a face-to-face orientation with a centroid-to-centroid separation of 3.7454 (12) Å. The crystal structure is stabilized by weak inter-molecular π-π inter-actions between symmetry-related five-membered rings of the phthalimide groups, with a centroid-to-centroid distance of 3.3867 (11) Å. The compound is used for the attachment of a suitable chelate functionality for radiolabeling purposes.

| S-EPMC2960049 | biostudies-literature

5-Methyl-1-[(4-methyl-phen-yl)sulfon-yl]-1H-pyrazol-3-yl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(18)H(18)N(2)O(5)S(2), the tolyl rings are oriented at a dihedral angle of 16.15 (11)° with respect to one another. The 5-methyl-1H-pyrazol-3-ol ring is roughly planar (r.m.s. deviation = 0.0231 Å) and subtends angles of 73.82 (8) and 89.85 (8)° with the tolyl rings. In the crystal, very weak π-π inter-actions between tolyl groups, with centroid-centroid distances of 4.1364 (19) and 4.0630 (16) Å, together with a C-H⋯π contact generate a three-dimensional network.

| S-EPMC3393995 | biostudies-literature

N-Ethyl-N-(4-methyl-phen-yl)benzene-sulfonamide.

Project description:The title compound, C(15)H(17)NO(2)S, is twisted at the S-N bond with a C-S-N-C torsion angle of 73.90?(14)°. The dihedral angle between the aromatic rings is 36.76?(11)°.

| S-EPMC3275014 | biostudies-literature

1,3-Bis{[(4-methyl-phen-yl)sulfon-yl]-oxy}propan-2-yl 4-methyl-benzene-sulfonate.

Project description:In the title sulfonate derivative, C(24)H(26)O(9)S(3), all atoms apart from those of one of the 4-methyl-benzene-sulfonate residues lie approximately in a disc; the dihedral angles between the approximately orthogonal benzene ring and those in the plane are 74.53 (9) and 67.79 (11)°. In the crystal, mol-ecules are consolidated into the three-dimensional architecture by C-H⋯O inter-actions. One of the 4-methyl-benzene-sulfonate residues is disordered over two almost parallel positions; the major component refined to a site-occupancy factor of 0.918 (2).

| S-EPMC3297952 | biostudies-literature

N-Ethyl-4-methyl-N-(3-methyl-phen-yl)benzene-sulfonamide.

Project description:The title compound, C(16)H(19)NO(2)S, crystallizes with two crystallographically independent mol-ecules in the asymmetric unit in which the dihedral angles between the planes defined by the aromatic rings are 35.3?(2) and 42.5?(2)°. In the crystal, inter-molecular C-H?O hydrogen bonds stabilize the packing.

| S-EPMC3212302 | biostudies-literature

2-Methyl-3-[(4-methyl-phen-yl)sulfon-yl-oxy]-2-{[(4-methyl-phen-yl)sulfon-yloxy]meth-yl}propyl 4-methyl-benzene-sulfonate.

Project description:The title mol-ecule, C(26)H(30)O(9)S(3), adopts an extended conformation whereby two approximately parallel benzene rings [dihedral angle = 8.32?(10)°] are orientated in opposite directions along the pseudo-threefold axis through the central quaternary C atom, while a third ring occupies a position mid-way and face-on to these rings [dihedral angles = 82.28?(10) and 78.81?(7)°]. The crystal packing is dominated by C-H?O contacts and ?-? inter-actions [ring centroid distance = 3.6902?(12)?Å].

| S-EPMC3152050 | biostudies-literature

[(3R,4S)-4-(4-Fluoro-phen-yl)-1-methyl-piperidin-3-yl]methyl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(20)H(24)FNO(3)S, the piperidine ring adopts a chair conformation. The dihedral angle between the aromatic rings is 47.01?(17)°.

| S-EPMC2983192 | biostudies-literature

2,2,2-Trifluoro-ethyl 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title compound, C(9)H(9)F(3)O(3)S, inter-molecular C-H?O hydrogen bonds link the mol-ecules along the c-axis direction. Also present are slipped ?-? stacking inter-actions between phenyl-ene rings, with perpendicular inter-planar distances of 3.55?(2)?Å and centroid-centroid distances of 3.851?(2)?Å.

| S-EPMC3009104 | biostudies-literature

2-{4-Methyl-N-[(2,3,4,9-tetra-hydro-1H-carbazol-3-yl)meth-yl]benzene-sulfon-amido}-ethyl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C29H32N2O5S2, the indole ring system is nearly planar, with a maximum deviation of 0.013?(2)?Å, and the cyclo-hexenone ring has an envelope conformation with the methine C atom as the flap. The two methyl-benzene rings are approximately perpendicular to each other, making a dihedral angle of 89.09?(8)°. In the crystal, N-H?O hydrogen bonds link the mol-ecules into a chain running along the a-axis direction, and weak C-H?O hydrogen bonds and C-H?? inter-actions are observed between the chains.

| S-EPMC3885058 | biostudies-literature

2-Ethyl-6-methyl-anilinium 4-methyl-benzene-sulfonate.

Project description:The title compound, C(9)H(14)N(+)·C(7)H(7)SO(3) (-), contains a 2-ethyl-6-methyl-anilinium cation and a 4-methyl-benzene-sulfonic anion. The cations are anchored between the anions through N-H?O hydrogen bonds. Electrostatic and van der Waals inter-actions, as well as hydrogen bonds, maintain the structural cohesion.

| S-EPMC2968236 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data