prop-2-yn-1-yl methanesulfonate

• ChemBase ID: 176997
• Molecular Formular: C4H6O3S
• Molecular Mass: 134.15364
• Monoisotopic Mass: 134.00376505
• SMILES: S(=O)(=O)(OCC#C)C
• Canonical SMILES: C#CCOS(=O)(=O)C
• InChI: InChI=1S/C4H6O3S/c1-3-4-7-8(2,5)6/h1H,4H2,2H3
• InChIKey: OWAHJGWVERXJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl methanesulfonate
• IUPAC Traditional name: prop-2-yn-1-yl methanesulfonate
• Synonyms: Methanesulfonic Acid Prop-2-ynyl Ester; NSC 203079; Propargyl Methanesulfonate Ester, 95%

Database IDs

• CAS Number: 16156-58-4
• PubChem SID: 164232907
• PubChem CID: 305925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3543298
• LogD (pH = 7.4): -0.3543298
• Log P: -0.3543298
• Molar Refractivity: 28.594 cm^3
• Polarizability: 11.981166 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Oil

Safety Information

• Storage Condition: Hygroscopic, Store under Inert atmosphere Refrigerator
• Storage Warning: Moisture Sensitive