5-(chlorosulfonyl)-2,4-dimethylbenzoic acid

• ChemBase ID: 257640
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1cc(c(cc1C)C)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-5-3-6(2)8(15(10,13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: FFRJDYMIRFLOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2,4-dimethylbenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2,4-dimethylbenzoic acid
• Synonyms: 5-(chlorosulfonyl)-2,4-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD09049987
• PubChem SID: 164313550
• PubChem CID: 16777525

CALCULATED PROPERTIES

• Acid pKa: 3.848883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94897574
• LogD (pH = 7.4): -0.63527495
• Log P: 2.6039746
• Molar Refractivity: 57.5908 cm^3
• Polarizability: 22.362143 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.611

Product Information

• Purity: 95%