3-chloro-4-(chlorosulfonyl)benzoic acid

• ChemBase ID: 283417
• Molecular Formular: C7H4Cl2O4S
• Molecular Mass: 255.07526
• Monoisotopic Mass: 253.92073497
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4Cl2O4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)
• InChIKey: XHFNLMKGUSRXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 3-chloro-4-(chlorosulfonyl)benzoic acid
• Synonyms: 3-chloro-4-(chlorosulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD06208190
• PubChem SID: 180668948
• PubChem CID: 54595769

CALCULATED PROPERTIES

• Acid pKa: 3.3003418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0013542286
• LogD (pH = 7.4): -1.244852
• Log P: 2.1811764
• Molar Refractivity: 52.3132 cm^3
• Polarizability: 20.885098 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.724

Product Information

• Purity: 95%