2,4-dichloro-5-(chlorosulfonyl)benzoic acid

• ChemBase ID: 229292
• Molecular Formular: C7H3Cl3O4S
• Molecular Mass: 289.52032
• Monoisotopic Mass: 287.88176262
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl3O4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: MPUNAIYDVXJQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-(chlorosulfonyl)benzoic acid
• Synonyms: 2,4-Dichloro-5-chlorosulfonyl-benzoic acid

Database IDs

• CAS Number: 3740-18-9
• MDL Number: MFCD00486543
• PubChem SID: 164285202
• PubChem CID: 77336

CALCULATED PROPERTIES

• Acid pKa: 2.7920465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1374285
• LogD (pH = 7.4): -0.7094416
• Log P: 2.785221
• Molar Refractivity: 57.118 cm^3
• Polarizability: 22.904718 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%