3-(4-but-2-ynoxyphenyl)-2,2-dimethyl-5-sulfonyl-1,4-thiazepane-3-carboxylic acid

Systemtic Name: 3-(4-but-2-ynoxyphenyl)-2,2-dimethyl-5-sulfonyl-1,4-thiazepane-3-carboxylic acid Openeye Name: 3-(4-but-2-ynoxyphenyl)-2,2-dimethyl-5-sulfonyl-1,4-thiazepane-3-carboxylic acid CAS Name: 3-(4-but-2-ynoxyphenyl)-2,2-dimethyl-5-sulfonyl-1,4-thiazepane-3-carboxylic acid IUPAC Name: 3-(4-but-2-ynoxyphenyl)-2,2-dimethyl-5-sulfonyl-1,4-thiazepane-3-carboxylic acid Traditional Name: 3-(4-but-2-ynoxyphenyl)-2,2-dimethyl-5-sulfonyl-1,4-thiazepane-3-carboxylic acid Formula: C18H21NO5S2 MolecularWeight: 395.49304

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)C2(C(SCCC(=S(=O)=O)N2)(C)C)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)C2(C(SCCC(=S(=O)=O)N2)(C)C)C(=O)O

InChI

InChI=1S/C18H21NO5S2/c1-4-5-11-24-14-8-6-13(7-9-14)18(16(20)21)17(2,3)25-12-10-15(19-18)26(22)23/h6-9,19H,10-12H2,1-3H3,(H,20,21)