4-methanesulfonylbutan-1-ol

• ChemBase ID: 240727
• Molecular Formular: C5H12O3S
• Molecular Mass: 152.21198
• Monoisotopic Mass: 152.05071524
• SMILES: S(=O)(=O)(CCCCO)C
• Canonical SMILES: OCCCCS(=O)(=O)C
• InChI: InChI=1S/C5H12O3S/c1-9(7,8)5-3-2-4-6/h6H,2-5H2,1H3
• InChIKey: YUSVCVRGEYRMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbutan-1-ol
• IUPAC Traditional name: 4-methanesulfonylbutan-1-ol
• Synonyms: 4-methanesulfonylbutan-1-ol

Database IDs

• MDL Number: MFCD16824157
• PubChem SID: 164296637
• PubChem CID: 23028605

CALCULATED PROPERTIES

• Acid pKa: 15.972695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2615621
• LogD (pH = 7.4): -1.2615621
• Log P: -1.2615621
• Molar Refractivity: 36.2523 cm^3
• Polarizability: 14.802752 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.898

Product Information

• Purity: 95%