3-(4-but-2-ynoxyphenyl)-2-sulfonyl-1,4-thiazepane-3-carboxylic acid

Systemtic Name: 3-(4-but-2-ynoxyphenyl)-2-sulfonyl-1,4-thiazepane-3-carboxylic acid Openeye Name: 3-(4-but-2-ynoxyphenyl)-2-sulfonyl-1,4-thiazepane-3-carboxylic acid CAS Name: 3-(4-but-2-ynoxyphenyl)-2-sulfonyl-1,4-thiazepane-3-carboxylic acid IUPAC Name: 3-(4-but-2-ynoxyphenyl)-2-sulfonyl-1,4-thiazepane-3-carboxylic acid Traditional Name: 3-(4-but-2-ynoxyphenyl)-2-sulfonyl-1,4-thiazepane-3-carboxylic acid Formula: C16H17NO5S2 MolecularWeight: 367.43988

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)C2(C(=S(=O)=O)SCCCN2)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)C2(C(=S(=O)=O)SCCCN2)C(=O)O

InChI

InChI=1S/C16H17NO5S2/c1-2-3-10-22-13-7-5-12(6-8-13)16(14(18)19)15(24(20)21)23-11-4-9-17-16/h5-8,17H,4,9-11H2,1H3,(H,18,19)