hex-5-en-2-yl methanesulfonate

• ChemBase ID: 246874
• Molecular Formular: C7H14O3S
• Molecular Mass: 178.24926
• Monoisotopic Mass: 178.06636531
• SMILES: S(=O)(=O)(OC(CCC=C)C)C
• Canonical SMILES: C=CCCC(OS(=O)(=O)C)C
• InChI: InChI=1S/C7H14O3S/c1-4-5-6-7(2)10-11(3,8)9/h4,7H,1,5-6H2,2-3H3
• InChIKey: HTWDAOKLAUYDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-en-2-yl methanesulfonate
• IUPAC Traditional name: hex-5-en-2-yl methanesulfonate
• Synonyms: hex-5-en-2-yl methanesulfonate

Database IDs

• PubChem SID: 164302784
• PubChem CID: 13261213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2986419
• LogD (pH = 7.4): 1.2986419
• Log P: 1.2986419
• Molar Refractivity: 43.9513 cm^3
• Polarizability: 18.27713 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%