4-methyl-3-[4-nitro-2-(phenylmethyl)phenoxy]sulfonyl-benzoic acid

Systemtic Name: 4-methyl-3-[4-nitro-2-(phenylmethyl)phenoxy]sulfonyl-benzoic acid Openeye Name: 3-(2-benzyl-4-nitro-phenoxy)sulfonyl-4-methyl-benzoic acid CAS Name: 4-methyl-3-[4-nitro-2-(phenylmethyl)phenoxy]sulfonylbenzoic acid IUPAC Name: 3-(2-benzyl-4-nitrophenoxy)sulfonyl-4-methylbenzoic acid Traditional Name: 3-(2-benzyl-4-nitro-phenoxy)sulfonyl-4-methyl-benzoic acid Formula: C21H17NO7S MolecularWeight: 427.42718

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C21H17NO7S/c1-14-7-8-16(21(23)24)13-20(14)30(27,28)29-19-10-9-18(22(25)26)12-17(19)11-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,23,24)