2-[4-(chlorosulfonyl)phenyl]acetic acid

• ChemBase ID: 89902
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1ccc(cc1)CC(=O)O)Cl
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c9-14(12,13)7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: FQSSPHAFXLRJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chlorosulfonyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(chlorosulfonyl)phenyl]acetic acid
• Synonyms: 4-(Chlorosulfonyl)benzeneacetic Acid; 4-(Carboxymethyl)benzenesulfonyl Chloride; 4-Chlorosulfonylphenylacetic Acid; 4-(Carboxymethyl)benzenesulphonyl chloride; 4-(Chlorosulphonyl)phenylacetic acid, tech; 2-[4-(chlorosulfonyl)phenyl]acetic acid

Database IDs

• CAS Number: 22958-99-2
• MDL Number: MFCD03094677
• PubChem SID: 162076757
• PubChem CID: 2735819

CALCULATED PROPERTIES

• Acid pKa: 2.8277395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0593895
• LogD (pH = 7.4): -1.93451
• Log P: 1.5572971
• Molar Refractivity: 51.5598 cm^3
• Polarizability: 20.709438 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 131 - 133°C; 134-136°C
• Hydrophobicity(logP): -0.558

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%