3-[4-(chlorosulfonyl)phenyl]propanoic acid

• ChemBase ID: 74744
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: O=C(O)CCc1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
• InChIKey: INJMPXHPNFJMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(chlorosulfonyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(chlorosulfonyl)phenyl]propanoic acid
• Synonyms: 3-[4-(Chlorosulphonyl)phenyl]propanoic acid; p-Chlorosylphonyldihydrocinnamic acid; 4-(Chlorosulphonyl)dihydrocinnamic acid; 3-[4-(chlorosulfonyl)phenyl]propanoic acid

Database IDs

• CAS Number: 63545-54-0
• MDL Number: MFCD02179510
• PubChem SID: 162039662
• PubChem CID: 2757915

CALCULATED PROPERTIES

• Acid pKa: 3.076004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39096788
• LogD (pH = 7.4): -1.4629778
• Log P: 2.0018659
• Molar Refractivity: 56.1608 cm^3
• Polarizability: 22.525967 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C; 157 - 159°C
• Hydrophobicity(logP): -0.069

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%