5-bromanyl-3-nitro-2-(phenylmethyl)-4-sulfanyl-benzoic acid

Systemtic Name: 5-bromanyl-3-nitro-2-(phenylmethyl)-4-sulfanyl-benzoic acid Openeye Name: 2-benzyl-5-bromo-3-nitro-4-sulfanyl-benzoic acid CAS Name: 5-bromo-4-mercapto-3-nitro-2-(phenylmethyl)benzoic acid IUPAC Name: 2-benzyl-5-bromo-3-nitro-4-sulfanylbenzoic acid Traditional Name: 2-benzyl-5-bromo-4-mercapto-3-nitro-benzoic acid Formula: C14H10BrNO4S MolecularWeight: 368.2025

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=C(C(=C(C=C2C(=O)O)Br)S)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CC2=C(C(=C(C=C2C(=O)O)Br)S)[N+](=O)[O-]

InChI

InChI=1S/C14H10BrNO4S/c15-11-7-10(14(17)18)9(12(13(11)21)16(19)20)6-8-4-2-1-3-5-8/h1-5,7,21H,6H2,(H,17,18)