2-(2-chloroethanesulfonyl)propane

• ChemBase ID: 234860
• Molecular Formular: C5H11ClO2S
• Molecular Mass: 170.65764
• Monoisotopic Mass: 170.01682827
• SMILES: S(=O)(=O)(CCCl)C(C)C
• Canonical SMILES: ClCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C5H11ClO2S/c1-5(2)9(7,8)4-3-6/h5H,3-4H2,1-2H3
• InChIKey: JAXQJRUMIQDPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11934615
• PubChem SID: 164290770
• PubChem CID: 39236339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5934687
• LogD (pH = 7.4): 0.5934687
• Log P: 0.5934687
• Molar Refractivity: 38.3811 cm^3
• Polarizability: 16.022152 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.068

Product Information

• Purity: 95%