3-(chlorosulfonyl)-5-nitrobenzoic acid

• ChemBase ID: 235694
• Molecular Formular: C7H4ClNO6S
• Molecular Mass: 265.62776
• Monoisotopic Mass: 264.94478553
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cc(C(=O)O)c1)Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO6S/c8-16(14,15)6-2-4(7(10)11)1-5(3-6)9(12)13/h1-3H,(H,10,11)
• InChIKey: WAEWUWLDBSNLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-5-nitrobenzoic acid
• Synonyms: 3-(chlorosulfonyl)-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD10695508
• PubChem SID: 164291604
• PubChem CID: 43118889

CALCULATED PROPERTIES

• Acid pKa: 3.3455937
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.62238747
• LogD (pH = 7.4): -1.8989211
• Log P: 1.517116
• Molar Refractivity: 54.8331 cm^3
• Polarizability: 20.97978 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -0.134

Product Information

• Purity: 95%