2,3-dihydro-1,4-benzodioxin-2-ylmethyl methanesulfonate

• ChemBase ID: 116458
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: S(=O)(=O)(OCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CS(=O)(=O)OCC1COc2c(O1)cccc2
• InChI: InChI=1S/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3
• InChIKey: DKZOUTWWMFKQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-2-ylmethyl methanesulfonate
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-2-ylmethyl methanesulfonate
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-2-ylmethyl methanesulfonate

Database IDs

• MDL Number: MFCD16653014
• PubChem SID: 162101771
• PubChem CID: 263445

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7922076
• LogD (pH = 7.4): 0.7922076
• Log P: 0.7922076
• Molar Refractivity: 55.7304 cm^3
• Polarizability: 23.28324 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.887

Product Information

• Purity: 95+%