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2-(5-Methyl-3-methyl-sulfinyl-1-benzofuran-2-yl)acetic acid.

ABSTRACT: In the title compound, C(12)H(12)O(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent are located on opposite sides of the plane of the benzofuran fragment. In the crystal structure, inter-molecular C-H⋯O and O-H⋯O hydrogen-bonding inter-actions are found. The structure also exhibits aromatic π-π inter-actions between the furan and benzene rings [centroid-centroid distance = 3.841 (5) Å].

SUBMITTER: Choi HD

PROVIDER: S-EPMC2969989 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-(5-Bromo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetic acid.

Project description:In the title compound, C(11)H(9)BrO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by inter-molecular O-H⋯O and C-H⋯O inter-actions. In addition, the crystal structure exhibits a Br⋯π inter-action of 3.551 (3) Å between the Br atom and the centroid of the benzene ring of an adjacent mol-ecule.

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2-(5-Fluoro-7-methyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(12)H(11)FO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-7-methyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers.

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Methyl 2-(5-methyl-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:The title compound, C(13)H(14)O(4)S, was prepared by oxidation of methyl 2-(5-methyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate with 3-chloro-peroxy-benzoic acid. The O atom and methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran system. The crystal structure is stabilized by inter-molecular aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules, with a centroid-centroid separation of 3.841?(3)?Å.

| S-EPMC2960547 | biostudies-literature

2-(5-Isopropyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(14)H(16)O(3)S. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by aromatic ?-? inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.430?(4)?Å] and by additional C-H?? and C-H?O inter-actions.

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2-(5-Fluoro-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(11)H(9)FO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the b axis by inter-molecular C-H?O and C-H?F inter-actions.

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2-(5,7-Dimethyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(13)H(14)O(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5,7-dimethyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by weak C-H?? inter-actions.

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2-(5-Bromo-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(11)H(9)BrO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-bromo-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the c axis by weak C-H?? inter-actions. In addition, the stacked mol-ecules exhibit a Br?S inter-action of 3.4787?(7)?Å.

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2-(6,7-Dimethyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:In the title compound, C(13)H(14)O(3)S, the methyl group of the methyl-sulfanyl substituent is almost perpendicular to the plane of the benzofuran fragment [80.5?(9)°]. The carboxylic acid groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by C-H?? inter-actions.

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2-(3-Methyl-sulfanyl-5-propyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(14)H(16)O(3)S, was prepared by alkaline hydrolysis of ethyl 2-(3-methyl-sulfanyl-5-propyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by weak C-H?? inter-actions.

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2-(5-Cyclo-hexyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:In the title compound, C(17)H(20)O(3)S, the cyclo-hexyl ring adopts a chair conformation. In the crystal, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further stabilized by weak inter-molecular C-H?O hydrogen bonds. In addition, the crystal structure also exhibits aromatic ?-? inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.505?(2)?Å, inter-planar distance = 3.385?(2)?Å and slippage = 0.909?(2)?Å], and inter-molecular C-H?? inter-actions.

| S-EPMC3212340 | biostudies-literature

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