5-(chlorosulfonyl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 261316
• Molecular Formular: C8H5ClO6S
• Molecular Mass: 264.6397
• Monoisotopic Mass: 263.94953656
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(C(=O)O)c1)Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)Cl)C(=O)O
• InChI: InChI=1S/C8H5ClO6S/c9-16(14,15)6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: HPZPALJUGOSUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)benzene-1,3-dicarboxylic acid
• Synonyms: 5-(chlorosulfonyl)benzene-1,3-dicarboxylic acid

Database IDs

• MDL Number: MFCD00090839
• PubChem SID: 164317226
• PubChem CID: 179275

CALCULATED PROPERTIES

• Acid pKa: 3.2033687
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5157135
• LogD (pH = 7.4): -5.380527
• Log P: 1.2347146
• Molar Refractivity: 54.7646 cm^3
• Polarizability: 21.388243 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.12

Product Information

• Purity: 95%