5-methanesulfonyl-2-nitrobenzoic acid

• ChemBase ID: 69174
• Molecular Formular: C8H7NO6S
• Molecular Mass: 245.20928
• Monoisotopic Mass: 244.99940795
• SMILES: C(=O)(c1c(ccc(c1)S(=O)(=O)C)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)c1cc(ccc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: FXWQIUPBICXSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-nitrobenzoic acid
• IUPAC Traditional name: 5-methanesulfonyl-2-nitrobenzoic acid
• Synonyms: 5-(Methylsulfonyl)-2-nitrobenzoic acid

Database IDs

• CAS Number: 898547-72-3
• MDL Number: MFCD15527092
• PubChem SID: 162034903
• PubChem CID: 53418308

CALCULATED PROPERTIES

• Acid pKa: 1.3255597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0297153
• LogD (pH = 7.4): -3.11711
• Log P: 0.41112146
• Molar Refractivity: 53.6383 cm^3
• Polarizability: 20.781557 Å^3
• Polar Surface Area: 114.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%