4-(chloromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 283986
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: S(=O)(=O)(c1ccc(cc1)CCl)Cl
• Canonical SMILES: ClCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
• InChIKey: JXVJGPMIPPKYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09759025
• PubChem SID: 180669517
• PubChem CID: 22501399

CALCULATED PROPERTIES

• Molar Refractivity: 50.1191 cm^3
• Polarizability: 20.123867 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5067909
• LogD (pH = 7.4): 2.5067909
• Log P: 2.5067909

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%