pent-4-yn-1-yl methanesulfonate

• ChemBase ID: 116469
• Molecular Formular: C6H10O3S
• Molecular Mass: 162.2068
• Monoisotopic Mass: 162.03506518
• SMILES: S(=O)(=O)(OCCCC#C)C
• Canonical SMILES: C#CCCCOS(=O)(=O)C
• InChI: InChI=1S/C6H10O3S/c1-3-4-5-6-9-10(2,7)8/h1H,4-6H2,2H3
• InChIKey: ZKCDAGCMMFDKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-yn-1-yl methanesulfonate
• IUPAC Traditional name: pent-4-yn-1-yl methanesulfonate
• Synonyms: 4-Pentynyl methanesulfonate

Database IDs

• CAS Number: 68275-03-6
• MDL Number: MFCD16653021
• PubChem SID: 162101559
• PubChem CID: 12476209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37890008
• LogD (pH = 7.4): 0.37890008
• Log P: 0.37890008
• Molar Refractivity: 37.95 cm^3
• Polarizability: 15.617162 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.428

Product Information

• Purity: 95+%