4-methanesulfonyl-2-nitrobenzoic acid

• ChemBase ID: 10133
• Molecular Formular: C8H7NO6S
• Molecular Mass: 245.20928
• Monoisotopic Mass: 244.99940795
• SMILES: S(=O)(=O)(C)c1ccc(c(c1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)O)S(=O)(=O)C
• InChI: InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: QNOUABMNRMROSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-nitrobenzoic acid
• IUPAC Traditional name: 4-methanesulfonyl-2-nitrobenzoic acid
• Synonyms: 4-(Methylsulfonyl)-2-nitrobenzoic acid; 4-(Methylsulphonyl)-2-nitrobenzoic acid; 4-Methylsulfonyl-2-nitrobenzoic acid

Database IDs

• CAS Number: 110964-79-9
• MDL Number: MFCD01941299
• PubChem SID: 160973440
• PubChem CID: 184292

CALCULATED PROPERTIES

• Acid pKa: 1.1440231
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0580058
• LogD (pH = 7.4): -3.117532
• Log P: 0.41112146
• Molar Refractivity: 53.6383 cm^3
• Polarizability: 20.781773 Å^3
• Polar Surface Area: 114.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-212°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%