2-(3-tert-butyl-5-carboxy-phenyl)-6-(2-sulfanylethyl)benzoic acid

Systemtic Name: 2-(3-tert-butyl-5-carboxy-phenyl)-6-(2-sulfanylethyl)benzoic acid Openeye Name: 2-(3-tert-butyl-5-carboxy-phenyl)-6-(2-sulfanylethyl)benzoic acid CAS Name: 2-(3-tert-butyl-5-carboxyphenyl)-6-(2-mercaptoethyl)benzoic acid IUPAC Name: 2-(3-tert-butyl-5-carboxyphenyl)-6-(2-sulfanylethyl)benzoic acid Traditional Name: 2-(3-tert-butyl-5-carboxy-phenyl)-6-(2-mercaptoethyl)benzoic acid Formula: C20H22O4S MolecularWeight: 358.45128

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)CCS)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)CCS)C(=O)O

InChI

InChI=1S/C20H22O4S/c1-20(2,3)15-10-13(9-14(11-15)18(21)22)16-6-4-5-12(7-8-25)17(16)19(23)24/h4-6,9-11,25H,7-8H2,1-3H3,(H,21,22)(H,23,24)