3-[[4-[(2-chloranyl-4-ethanoyl-3-oxidanyl-phenyl)sulfanylmethyl]phenyl]methyl]benzoic acid

Systemtic Name: 3-[[4-[(2-chloranyl-4-ethanoyl-3-oxidanyl-phenyl)sulfanylmethyl]phenyl]methyl]benzoic acid Openeye Name: 3-[[4-[(4-acetyl-2-chloro-3-hydroxy-phenyl)sulfanylmethyl]phenyl]methyl]benzoic acid CAS Name: 3-[[4-[[(4-acetyl-2-chloro-3-hydroxyphenyl)thio]methyl]phenyl]methyl]benzoic acid IUPAC Name: 3-[[4-[(4-acetyl-2-chloro-3-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]benzoic acid Traditional Name: 3-[4-[[(4-acetyl-2-chloro-3-hydroxy-phenyl)thio]methyl]benzyl]benzoic acid Formula: C23H19ClO4S MolecularWeight: 426.91256

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=C(C(=C(C=C1)SCC2=CC=C(C=C2)CC3=CC=CC(=C3)C(=O)O)Cl)O

Isomeric SMILES

CC(=O)C1=C(C(=C(C=C1)SCC2=CC=C(C=C2)CC3=CC=CC(=C3)C(=O)O)Cl)O

InChI

InChI=1S/C23H19ClO4S/c1-14(25)19-9-10-20(21(24)22(19)26)29-13-16-7-5-15(6-8-16)11-17-3-2-4-18(12-17)23(27)28/h2-10,12,26H,11,13H2,1H3,(H,27,28)