4-(2-chloroethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 258806
• Molecular Formular: C8H8Cl2O2S
• Molecular Mass: 239.11892
• Monoisotopic Mass: 237.96220586
• SMILES: S(=O)(=O)(c1ccc(cc1)CCCl)Cl
• Canonical SMILES: ClCCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8Cl2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2
• InChIKey: ZYIVPEJFZXDHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-chloroethyl)benzenesulfonyl chloride
• Synonyms: 4-(2-chloroethyl)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 4796-23-0
• MDL Number: MFCD06738269
• PubChem SID: 164314716
• PubChem CID: 4914675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.795452
• LogD (pH = 7.4): 2.795452
• Log P: 2.795452
• Molar Refractivity: 54.8741 cm^3
• Polarizability: 21.873537 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%