3-hydroxy-3-methylbutyl methanesulfonate

• ChemBase ID: 284881
• Molecular Formular: C6H14O4S
• Molecular Mass: 182.23796
• Monoisotopic Mass: 182.06127993
• SMILES: S(=O)(=O)(OCCC(O)(C)C)C
• Canonical SMILES: CC(CCOS(=O)(=O)C)(O)C
• InChI: InChI=1S/C6H14O4S/c1-6(2,7)4-5-10-11(3,8)9/h7H,4-5H2,1-3H3
• InChIKey: DZXWFXLOGKAJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-methylbutyl methanesulfonate
• IUPAC Traditional name: 3-hydroxy-3-methylbutyl methanesulfonate
• Synonyms: 3-hydroxy-3-methylbutyl methanesulfonate

Database IDs

• MDL Number: MFCD21602470
• PubChem SID: 180670412
• PubChem CID: 19773695

CALCULATED PROPERTIES

• Acid pKa: 15.318206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51540345
• LogD (pH = 7.4): -0.51540345
• Log P: -0.51540345
• Molar Refractivity: 41.2285 cm^3
• Polarizability: 17.37467 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.051

Product Information

• Purity: 95%