3-chloranylsulfonyl-4-(phenylmethyl)-5-(phenylmethylsulfanyl)benzoic acid

Systemtic Name: 3-chloranylsulfonyl-4-(phenylmethyl)-5-(phenylmethylsulfanyl)benzoic acid Openeye Name: 4-benzyl-3-benzylsulfanyl-5-chlorosulfonyl-benzoic acid CAS Name: 3-chlorosulfonyl-4-(phenylmethyl)-5-(phenylmethylthio)benzoic acid IUPAC Name: 4-benzyl-3-benzylsulfanyl-5-chlorosulfonylbenzoic acid Traditional Name: 4-benzyl-3-(benzylthio)-5-chlorosulfonyl-benzoic acid Formula: C21H17ClO4S2 MolecularWeight: 432.94028

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=C(C=C(C=C2S(=O)(=O)Cl)C(=O)O)SCC3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CC2=C(C=C(C=C2S(=O)(=O)Cl)C(=O)O)SCC3=CC=CC=C3

InChI

InChI=1S/C21H17ClO4S2/c22-28(25,26)20-13-17(21(23)24)12-19(27-14-16-9-5-2-6-10-16)18(20)11-15-7-3-1-4-8-15/h1-10,12-13H,11,14H2,(H,23,24)