2,6-dichloro-3-(chlorosulfonyl)benzoic acid

• ChemBase ID: 229325
• Molecular Formular: C7H3Cl3O4S
• Molecular Mass: 289.52032
• Monoisotopic Mass: 287.88176262
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)Cl)Cl)Cl
• Canonical SMILES: OC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl3O4S/c8-3-1-2-4(15(10,13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: RVCLISIPGZGQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-(chlorosulfonyl)benzoic acid
• Synonyms: 2,6-Dichloro-3-chlorosulfonyl-benzoic acid

Database IDs

• CAS Number: 53553-05-2
• MDL Number: MFCD06660592
• PubChem SID: 164285235
• PubChem CID: 3538216

CALCULATED PROPERTIES

• Acid pKa: 1.7785822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5287545
• LogD (pH = 7.4): -0.7407474
• Log P: 2.785221
• Molar Refractivity: 57.118 cm^3
• Polarizability: 22.917482 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.271

Product Information

• Purity: 95%