3-(chlorosulfonyl)-4-methylbenzoic acid

• ChemBase ID: 70957
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: C(=O)(c1cc(c(cc1)C)S(=O)(=O)Cl)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H7ClO4S/c1-5-2-3-6(8(10)11)4-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)
• InChIKey: XVAASXODNQTGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4-methylbenzoic acid
• Synonyms: 3-Chlorosulfonyl-4-methylbenzoic acid; 3-(chlorosulfonyl)-4-methylbenzoic acid; 3-Chlorosulfonyl-4-methyl-benzoic acid

Database IDs

• CAS Number: 2548-29-0
• MDL Number: MFCD00625710
• PubChem SID: 162036665
• PubChem CID: 241859

CALCULATED PROPERTIES

• Acid pKa: 3.9669323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5492988
• LogD (pH = 7.4): -1.0871755
• Log P: 2.090553
• Molar Refractivity: 52.5496 cm^3
• Polarizability: 20.617485 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.412

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%