3,4-dichloro-5-(chlorosulfonyl)benzoic acid

• ChemBase ID: 272516
• Molecular Formular: C7H3Cl3O4S
• Molecular Mass: 289.52032
• Monoisotopic Mass: 287.88176262
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)Cl)Cl)Cl
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H3Cl3O4S/c8-4-1-3(7(11)12)2-5(6(4)9)15(10,13)14/h1-2H,(H,11,12)
• InChIKey: IMACKMPNYCQJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-5-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 3,4-dichloro-5-(chlorosulfonyl)benzoic acid
• Synonyms: 3,4-dichloro-5-(chlorosulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD09835314
• PubChem SID: 164328426
• PubChem CID: 18952487

CALCULATED PROPERTIES

• Acid pKa: 3.638516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9270327
• LogD (pH = 7.4): -0.5439868
• Log P: 2.785221
• Molar Refractivity: 57.118 cm^3
• Polarizability: 22.907951 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%