3-methanesulfonyl-5-nitrobenzoic acid

• ChemBase ID: 263867
• Molecular Formular: C8H7NO6S
• Molecular Mass: 245.20928
• Monoisotopic Mass: 244.99940795
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cc(C(=O)O)c1)C
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO6S/c1-16(14,15)7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: ZZNYBVMFYCWKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-5-nitrobenzoic acid
• IUPAC Traditional name: 3-methanesulfonyl-5-nitrobenzoic acid
• Synonyms: 3-methanesulfonyl-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12173027
• PubChem SID: 164319777
• PubChem CID: 22397439

CALCULATED PROPERTIES

• Acid pKa: 3.382795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6928955
• LogD (pH = 7.4): -2.996079
• Log P: 0.41112146
• Molar Refractivity: 54.6425 cm^3
• Polarizability: 20.777502 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.574

Product Information

• Purity: 95%