3,4-dimethyl-5-(phenylmethyl)sulfonyl-benzoic acid

Systemtic Name: 3,4-dimethyl-5-(phenylmethyl)sulfonyl-benzoic acid Openeye Name: 3-benzylsulfonyl-4,5-dimethyl-benzoic acid CAS Name: 3,4-dimethyl-5-(phenylmethyl)sulfonylbenzoic acid IUPAC Name: 3-benzylsulfonyl-4,5-dimethylbenzoic acid Traditional Name: 3-benzylsulfonyl-4,5-dimethyl-benzoic acid Formula: C16H16O4S MolecularWeight: 304.36084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)CC2=CC=CC=C2)C

Isomeric SMILES

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)CC2=CC=CC=C2)C

InChI

InChI=1S/C16H16O4S/c1-11-8-14(16(17)18)9-15(12(11)2)21(19,20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)