2,3-dihydro-1H-inden-1-ylmethyl methanesulfonate

• ChemBase ID: 248843
• Molecular Formular: C11H14O3S
• Molecular Mass: 226.29206
• Monoisotopic Mass: 226.06636531
• SMILES: S(=O)(=O)(OCC1c2c(CC1)cccc2)C
• Canonical SMILES: CS(=O)(=O)OCC1CCc2c1cccc2
• InChI: InChI=1S/C11H14O3S/c1-15(12,13)14-8-10-7-6-9-4-2-3-5-11(9)10/h2-5,10H,6-8H2,1H3
• InChIKey: CAGQBHMUTKYQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-inden-1-ylmethyl methanesulfonate
• IUPAC Traditional name: 2,3-dihydro-1H-inden-1-ylmethyl methanesulfonate
• Synonyms: 2,3-dihydro-1H-inden-1-ylmethyl methanesulfonate

Database IDs

• PubChem SID: 164304753
• PubChem CID: 12892139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8453898
• LogD (pH = 7.4): 1.8453898
• Log P: 1.8453898
• Molar Refractivity: 58.092 cm^3
• Polarizability: 23.604809 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%