hept-6-en-2-yl methanesulfonate

• ChemBase ID: 246866
• Molecular Formular: C8H16O3S
• Molecular Mass: 192.27584
• Monoisotopic Mass: 192.08201537
• SMILES: S(=O)(=O)(OC(CCCC=C)C)C
• Canonical SMILES: C=CCCCC(OS(=O)(=O)C)C
• InChI: InChI=1S/C8H16O3S/c1-4-5-6-7-8(2)11-12(3,9)10/h4,8H,1,5-7H2,2-3H3
• InChIKey: RKJPJLRKSQFXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-en-2-yl methanesulfonate
• IUPAC Traditional name: hept-6-en-2-yl methanesulfonate
• Synonyms: hept-6-en-2-yl methanesulfonate

Database IDs

• PubChem SID: 164302776
• PubChem CID: 71758094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7432106
• LogD (pH = 7.4): 1.7432106
• Log P: 1.7432106
• Molar Refractivity: 48.5523 cm^3
• Polarizability: 20.109768 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.992

Product Information

• Purity: 95%