4-methanesulfonyl-3-nitrobenzoic acid

• ChemBase ID: 231346
• Molecular Formular: C8H7NO6S
• Molecular Mass: 245.20928
• Monoisotopic Mass: 244.99940795
• SMILES: c1(c(S(=O)(=O)C)ccc(c1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C8H7NO6S/c1-16(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: MZIWQSVCXANUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-nitrobenzoic acid
• IUPAC Traditional name: 4-methanesulfonyl-3-nitrobenzoic acid
• Synonyms: 4-Methanesulfonyl-3-nitro-benzoic acid

Database IDs

• MDL Number: MFCD00025071
• PubChem SID: 164287256
• PubChem CID: 2723871

CALCULATED PROPERTIES

• Acid pKa: 3.2169225
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8502601
• LogD (pH = 7.4): -3.0312967
• Log P: 0.41112146
• Molar Refractivity: 54.6425 cm^3
• Polarizability: 20.782265 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 0.574

Product Information

• Purity: 95%