but-3-yn-1-yl methanesulfonate

• ChemBase ID: 261778
• Molecular Formular: C5H8O3S
• Molecular Mass: 148.18022
• Monoisotopic Mass: 148.01941512
• SMILES: S(=O)(=O)(OCCC#C)C
• Canonical SMILES: C#CCCOS(=O)(=O)C
• InChI: InChI=1S/C5H8O3S/c1-3-4-5-8-9(2,6)7/h1H,4-5H2,2H3
• InChIKey: APJYYFNGGGLDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-1-yl methanesulfonate
• IUPAC Traditional name: but-3-yn-1-yl methanesulfonate
• Synonyms: but-3-yn-1-yl methanesulfonate

Database IDs

• MDL Number: MFCD12912983
• PubChem SID: 164317688
• PubChem CID: 11378578

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.0656686
• Log P: -0.0656686
• Molar Refractivity: 33.349 cm^3
• Polarizability: 13.796185 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.0656686

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.101

Product Information

• Purity: 95%