(3-chloropropanesulfonyl)benzene

• ChemBase ID: 261123
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(c1ccccc1)CCCCl
• Canonical SMILES: ClCCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H11ClO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: YRFGJZXFUZOMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropanesulfonyl)benzene
• IUPAC Traditional name: (3-chloropropanesulfonyl)benzene
• Synonyms: [(3-chloropropane)sulfonyl]benzene

Database IDs

• MDL Number: MFCD09730104
• PubChem SID: 164317033
• PubChem CID: 11769949

CALCULATED PROPERTIES

• Acid pKa: 19.529455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6901932
• LogD (pH = 7.4): 1.6901932
• Log P: 1.6901932
• Molar Refractivity: 54.1873 cm^3
• Polarizability: 21.832916 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3 - 5°C
• Hydrophobicity(logP): 1.422

Product Information

• Purity: 95%