5-(chlorosulfonyl)-2,3-dimethylbenzoic acid

• ChemBase ID: 238310
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)C)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-5-3-7(15(10,13)14)4-8(6(5)2)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: SVRYSPXVUGRRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2,3-dimethylbenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2,3-dimethylbenzoic acid
• Synonyms: 5-(chlorosulfonyl)-2,3-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD10693654
• PubChem SID: 164294220
• PubChem CID: 43118888

CALCULATED PROPERTIES

• Acid pKa: 3.6207635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7286506
• LogD (pH = 7.4): -0.7317062
• Log P: 2.6039746
• Molar Refractivity: 57.5908 cm^3
• Polarizability: 22.360552 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.561

Product Information

• Purity: 95%