2-(2-nitrobenzenesulfinyl)acetic acid

• ChemBase ID: 311767
• Molecular Formular: C8H7NO5S
• Molecular Mass: 229.20988
• Monoisotopic Mass: 229.00449333
• SMILES: [N+](=O)(c1c(S(=O)CC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)CS(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5S/c10-8(11)5-15(14)7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: WBGWBUXHHKALPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrobenzenesulfinyl)acetic acid
• IUPAC Traditional name: (2-nitrobenzenesulfinyl)acetic acid
• Synonyms: [(2-nitrophenyl)sulfinyl]acetic acid

Database IDs

• CAS Number: 117737-43-6
• MDL Number: MFCD02975878

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0966182
• LogD (pH = 7.4): -2.916051
• Log P: 0.5811956
• Molar Refractivity: 52.7413 cm^3
• Polarizability: 20.173342 Å^3
• Polar Surface Area: 97.51 Å^2