3-(2-carboxy-7-sulfanyl-heptyl)benzoic acid

Systemtic Name: 3-(2-carboxy-7-sulfanyl-heptyl)benzoic acid Openeye Name: 3-(2-carboxy-7-sulfanyl-heptyl)benzoic acid CAS Name: 3-(2-carboxy-7-mercaptoheptyl)benzoic acid IUPAC Name: 3-(2-carboxy-7-sulfanylheptyl)benzoic acid Traditional Name: 3-(2-carboxy-7-mercapto-heptyl)benzoic acid Formula: C15H20O4S MolecularWeight: 296.3819

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CC(CCCCCS)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CC(CCCCCS)C(=O)O)C(=O)O

InChI

InChI=1S/C15H20O4S/c16-14(17)12(6-2-1-3-8-20)9-11-5-4-7-13(10-11)15(18)19/h4-5,7,10,12,20H,1-3,6,8-9H2,(H,16,17)(H,18,19)