3-(benzenesulfonyl)propanoyl chloride

• ChemBase ID: 116329
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: S(=O)(=O)(CCC(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H9ClO3S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: QPZGKMLYCRNKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)propanoyl chloride
• IUPAC Traditional name: 3-(benzenesulfonyl)propanoyl chloride
• Synonyms: 3-(phenylsulfonyl)propanoyl chloride

Database IDs

• CAS Number: 3445-53-2
• MDL Number: MFCD02094015
• PubChem SID: 162101514
• PubChem CID: 14084694

CALCULATED PROPERTIES

• Acid pKa: 17.031652
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2140692
• LogD (pH = 7.4): 1.2140692
• Log P: 1.2140692
• Molar Refractivity: 54.6211 cm^3
• Polarizability: 21.99577 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.597

Product Information

• Purity: 95+%