5-(chlorosulfonyl)-2-nitrobenzoic acid

• ChemBase ID: 237460
• Molecular Formular: C7H4ClNO6S
• Molecular Mass: 265.62776
• Monoisotopic Mass: 264.94478553
• SMILES: S(=O)(=O)(c1cc(c([N+](=O)[O-])cc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClNO6S/c8-16(14,15)4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: GSINPMWETVUGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375236
• PubChem SID: 164293370
• PubChem CID: 20404893

CALCULATED PROPERTIES

• Acid pKa: 1.9584361
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7174524
• LogD (pH = 7.4): -2.0070682
• Log P: 1.517116
• Molar Refractivity: 54.8331 cm^3
• Polarizability: 20.98378 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%