3-[(2-methylphenyl)methylsulfanyl]-5-nitro-benzoic acid

Systemtic Name: 3-[(2-methylphenyl)methylsulfanyl]-5-nitro-benzoic acid Openeye Name: 3-nitro-5-(o-tolylmethylsulfanyl)benzoic acid CAS Name: 3-[(2-methylphenyl)methylthio]-5-nitrobenzoic acid IUPAC Name: 3-[(2-methylphenyl)methylsulfanyl]-5-nitrobenzoic acid Traditional Name: 3-[(2-methylbenzyl)thio]-5-nitro-benzoic acid Formula: C15H13NO4S MolecularWeight: 303.33302

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CSC2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=CC=CC=C1CSC2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C15H13NO4S/c1-10-4-2-3-5-11(10)9-21-14-7-12(15(17)18)6-13(8-14)16(19)20/h2-8H,9H2,1H3,(H,17,18)