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

Systemtic Name: 3-butylsulfanyl-5-chloranylsulfonyl-4-(phenylmethyl)benzoic acid Openeye Name: 4-benzyl-3-butylsulfanyl-5-chlorosulfonyl-benzoic acid CAS Name: 3-(butylthio)-5-chlorosulfonyl-4-(phenylmethyl)benzoic acid IUPAC Name: 4-benzyl-3-butylsulfanyl-5-chlorosulfonylbenzoic acid Traditional Name: 4-benzyl-3-(butylthio)-5-chlorosulfonyl-benzoic acid Formula: C18H19ClO4S2 MolecularWeight: 398.92406

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)Cl)CC2=CC=CC=C2

Isomeric SMILES

CCCCSC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)Cl)CC2=CC=CC=C2

InChI

InChI=1S/C18H19ClO4S2/c1-2-3-9-24-16-11-14(18(20)21)12-17(25(19,22)23)15(16)10-13-7-5-4-6-8-13/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,21)