2,3-dichloro-5-(chlorosulfonyl)benzoic acid

• ChemBase ID: 265656
• Molecular Formular: C7H3Cl3O4S
• Molecular Mass: 289.52032
• Monoisotopic Mass: 287.88176262
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1Cl)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl3O4S/c8-5-2-3(15(10,13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
• InChIKey: XXGZTPVQCLURSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2,3-dichloro-5-(chlorosulfonyl)benzoic acid
• Synonyms: 2,3-dichloro-5-(chlorosulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD09835179
• PubChem SID: 164321566
• PubChem CID: 20506130

CALCULATED PROPERTIES

• Acid pKa: 2.580286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03963296
• LogD (pH = 7.4): -0.72254413
• Log P: 2.785221
• Molar Refractivity: 57.118 cm^3
• Polarizability: 22.90089 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%