3-chloranylsulfonyl-5-(3-methylbutylsulfanyl)-4-phenyl-benzoic acid

Systemtic Name: 3-chloranylsulfonyl-5-(3-methylbutylsulfanyl)-4-phenyl-benzoic acid Openeye Name: 3-chlorosulfonyl-5-isopentylsulfanyl-4-phenyl-benzoic acid CAS Name: 3-chlorosulfonyl-5-(3-methylbutylthio)-4-phenylbenzoic acid IUPAC Name: 3-chlorosulfonyl-5-(3-methylbutylsulfanyl)-4-phenylbenzoic acid Traditional Name: 3-chlorosulfonyl-5-(isoamylthio)-4-phenyl-benzoic acid Formula: C18H19ClO4S2 MolecularWeight: 398.92406

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)Cl)C2=CC=CC=C2

Isomeric SMILES

CC(C)CCSC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)Cl)C2=CC=CC=C2

InChI

InChI=1S/C18H19ClO4S2/c1-12(2)8-9-24-15-10-14(18(20)21)11-16(25(19,22)23)17(15)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,20,21)