3-(chlorosulfonyl)-2,6-dimethylbenzoic acid

• ChemBase ID: 242834
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)C)C)Cl
• Canonical SMILES: OC(=O)c1c(C)ccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-5-3-4-7(15(10,13)14)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: DCYJDJUIRUWRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-2,6-dimethylbenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-2,6-dimethylbenzoic acid
• Synonyms: 3-(chlorosulfonyl)-2,6-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD16817589
• PubChem SID: 164298744
• PubChem CID: 18786040

CALCULATED PROPERTIES

• Acid pKa: 3.5425282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65322167
• LogD (pH = 7.4): -0.75826865
• Log P: 2.6039746
• Molar Refractivity: 57.5908 cm^3
• Polarizability: 22.363071 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.311

Product Information

• Purity: 95%