1-chloro-2-(ethanesulfonyl)ethane

• ChemBase ID: 37151
• Molecular Formular: C4H9ClO2S
• Molecular Mass: 156.63106
• Monoisotopic Mass: 156.00117821
• SMILES: S(=O)(=O)(CCCl)CC
• Canonical SMILES: ClCCS(=O)(=O)CC
• InChI: InChI=1S/C4H9ClO2S/c1-2-8(6,7)4-3-5/h2-4H2,1H3
• InChIKey: SSZGZNMFUXOAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(ethanesulfonyl)ethane
• IUPAC Traditional name: 1-chloro-2-(ethanesulfonyl)ethane
• Synonyms: 1-Chloro-2-(ethylsulfonyl)ethane; 1-chloro-2-(ethanesulfonyl)ethane

Database IDs

• CAS Number: 25027-40-1
• MDL Number: MFCD01752806
• PubChem SID: 161000458
• PubChem CID: 101406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.02470449
• LogD (pH = 7.4): 0.02470449
• Log P: 0.02470449
• Molar Refractivity: 34.0453 cm^3
• Polarizability: 14.205233 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.377

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%