bicyclo[4.2.0]octa-1,3,5-trien-7-ylmethyl methanesulfonate

• ChemBase ID: 284048
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: S(=O)(=O)(OCC1c2c(C1)cccc2)C
• Canonical SMILES: CS(=O)(=O)OCC1Cc2c1cccc2
• InChI: InChI=1S/C10H12O3S/c1-14(11,12)13-7-9-6-8-4-2-3-5-10(8)9/h2-5,9H,6-7H2,1H3
• InChIKey: WTSWKCRVIXHSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1,3,5-trien-7-ylmethyl methanesulfonate
• IUPAC Traditional name: bicyclo[4.2.0]octa-1,3,5-trien-7-ylmethyl methanesulfonate
• Synonyms: bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethyl methanesulfonate

Database IDs

• MDL Number: MFCD20502059
• PubChem SID: 180669579
• PubChem CID: 19749604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4008211
• LogD (pH = 7.4): 1.4008211
• Log P: 1.4008211
• Molar Refractivity: 53.491 cm^3
• Polarizability: 21.842682 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%