4-[4-(chlorosulfonyl)phenyl]-4-oxobutanoic acid

• ChemBase ID: 285807
• Molecular Formular: C10H9ClO5S
• Molecular Mass: 276.69346
• Monoisotopic Mass: 275.98592207
• SMILES: S(=O)(=O)(c1ccc(C(=O)CCC(=O)O)cc1)Cl
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClO5S/c11-17(15,16)8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: RFWAEPZTVKZMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(chlorosulfonyl)phenyl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(chlorosulfonyl)phenyl]-4-oxobutanoic acid
• Synonyms: 4-[4-(chlorosulfonyl)phenyl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09036320
• PubChem SID: 180671338
• PubChem CID: 23009712

CALCULATED PROPERTIES

• Acid pKa: 2.9495227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.206294
• LogD (pH = 7.4): -2.1782262
• Log P: 1.302059
• Molar Refractivity: 61.5483 cm^3
• Polarizability: 24.484274 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.717

Product Information

• Purity: 95%