1-chloro-3-(propane-2-sulfonyl)propane

• ChemBase ID: 237767
• Molecular Formular: C6H13ClO2S
• Molecular Mass: 184.68422
• Monoisotopic Mass: 184.03247834
• SMILES: S(=O)(=O)(C(C)C)CCCCl
• Canonical SMILES: ClCCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C6H13ClO2S/c1-6(2)10(8,9)5-3-4-7/h6H,3-5H2,1-2H3
• InChIKey: YDZXLBAMTMNQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(propane-2-sulfonyl)propane
• IUPAC Traditional name: 1-chloro-3-(propane-2-sulfonyl)propane
• Synonyms: 1-chloro-3-(propane-2-sulfonyl)propane

Database IDs

• MDL Number: MFCD11935041
• PubChem SID: 164293677
• PubChem CID: 10352379

CALCULATED PROPERTIES

• Molar Refractivity: 43.6601 cm^3
• Polarizability: 17.84364 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6534285
• LogD (pH = 7.4): 0.6534285
• Log P: 0.6534285

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.261

Product Information

• Purity: 95%