3-(chlorosulfonyl)-4,5-dimethylbenzoic acid

• ChemBase ID: 229328
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1C)C)Cl
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H9ClO4S/c1-5-3-7(9(11)12)4-8(6(5)2)15(10,13)14/h3-4H,1-2H3,(H,11,12)
• InChIKey: QQSJQUSYMFGYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151104-64-2
• MDL Number: MFCD06654899
• PubChem SID: 164285238
• PubChem CID: 3831948

CALCULATED PROPERTIES

• Acid pKa: 3.9692285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.064928
• LogD (pH = 7.4): -0.57247835
• Log P: 2.6039746
• Molar Refractivity: 57.5908 cm^3
• Polarizability: 22.360989 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%