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

Systemtic Name: 3-butylsulfanyl-5-chloranylsulfonyl-4-(phenylcarbonyl)benzoic acid Openeye Name: 4-benzoyl-3-butylsulfanyl-5-chlorosulfonyl-benzoic acid CAS Name: 4-benzoyl-3-(butylthio)-5-chlorosulfonylbenzoic acid IUPAC Name: 4-benzoyl-3-butylsulfanyl-5-chlorosulfonylbenzoic acid Traditional Name: 4-benzoyl-3-(butylthio)-5-chlorosulfonyl-benzoic acid Formula: C18H17ClO5S2 MolecularWeight: 412.90758

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17ClO5S2/c1-2-3-9-25-14-10-13(18(21)22)11-15(26(19,23)24)16(14)17(20)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,21,22)