2-[(2-benzamido-3-sulfo-propanoyl)amino]-3-sulfanyl-propanoic acid; benzenecarbothioic S-acid

Systemtic Name: 2-[(2-benzamido-3-sulfo-propanoyl)amino]-3-sulfanyl-propanoic acid; benzenecarbothioic S-acid Openeye Name: 2-[(2-benzamido-3-sulfo-propanoyl)amino]-3-sulfanyl-propanoic acid; benzenecarbothioic S-acid CAS Name: 2-[(2-benzamido-1-oxo-3-sulfopropyl)amino]-3-mercaptopropanoic acid; benzenecarbothioic S-acid IUPAC Name: 2-[(2-benzamido-3-sulfopropanoyl)amino]-3-sulfanylpropanoic acid; benzenecarbothioic S-acid Traditional Name: 2-[(2-benzamido-3-sulfo-propanoyl)amino]-3-mercapto-propionic acid; thiobenzoic acid Formula: C20H22N2O8S3 MolecularWeight: 514.59228

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS)C(=O)O.C1=CC=C(C=C1)C(=O)S

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS)C(=O)O.C1=CC=C(C=C1)C(=O)S

InChI

InChI=1S/C13H16N2O7S2.C7H6OS/c16-11(8-4-2-1-3-5-8)15-10(7-24(20,21)22)12(17)14-9(6-23)13(18)19;8-7(9)6-4-2-1-3-5-6/h1-5,9-10,23H,6-7H2,(H,14,17)(H,15,16)(H,18,19)(H,20,21,22);1-5H,(H,8,9)