1-(2-chloroethanesulfonyl)propane

• ChemBase ID: 262747
• Molecular Formular: C5H11ClO2S
• Molecular Mass: 170.65764
• Monoisotopic Mass: 170.01682827
• SMILES: S(=O)(=O)(CCCl)CCC
• Canonical SMILES: CCCS(=O)(=O)CCCl
• InChI: InChI=1S/C5H11ClO2S/c1-2-4-9(7,8)5-3-6/h2-5H2,1H3
• InChIKey: KPISBZGMRZHHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethanesulfonyl)propane
• IUPAC Traditional name: 1-(2-chloroethanesulfonyl)propane
• Synonyms: 1-[(2-chloroethane)sulfonyl]propane

Database IDs

• MDL Number: MFCD01571823
• PubChem SID: 164318657
• PubChem CID: 4287863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5472269
• LogD (pH = 7.4): 0.5472269
• Log P: 0.5472269
• Molar Refractivity: 38.5693 cm^3
• Polarizability: 16.022152 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%