1-methoxypropane-2-sulfonyl chloride

• ChemBase ID: 274747
• Molecular Formular: C4H9ClO3S
• Molecular Mass: 172.63046
• Monoisotopic Mass: 171.99609283
• SMILES: S(=O)(=O)(C(COC)C)Cl
• Canonical SMILES: COCC(S(=O)(=O)Cl)C
• InChI: InChI=1S/C4H9ClO3S/c1-4(3-8-2)9(5,6)7/h4H,3H2,1-2H3
• InChIKey: ZKHNHOVTIDJLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxypropane-2-sulfonyl chloride
• IUPAC Traditional name: 1-methoxypropane-2-sulfonyl chloride
• Synonyms: 1-methoxypropane-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD16788631
• PubChem SID: 164330657
• PubChem CID: 54593349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4790007
• LogD (pH = 7.4): 0.4790007
• Log P: 0.4790007
• Molar Refractivity: 35.8131 cm^3
• Polarizability: 15.032221 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.718

Product Information

• Purity: 95%