3-methanesulfonylpropan-1-ol

• ChemBase ID: 32211
• Molecular Formular: C4H10O3S
• Molecular Mass: 138.1854
• Monoisotopic Mass: 138.03506518
• SMILES: S(=O)(=O)(CCCO)C
• Canonical SMILES: OCCCS(=O)(=O)C
• InChI: InChI=1S/C4H10O3S/c1-8(6,7)4-2-3-5/h5H,2-4H2,1H3
• InChIKey: XPXXXQZNUQAFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylpropan-1-ol
• IUPAC Traditional name: 3-methanesulfonylpropan-1-ol
• Synonyms: 3-(Methylsulfonyl)-1-propanol; 3-(Methylsulfonyl)propan-1-ol; 3-methanesulfonylpropan-1-ol

Database IDs

• CAS Number: 2058-49-3
• MDL Number: MFCD01696727
• PubChem SID: 160995518
• PubChem CID: 200424

CALCULATED PROPERTIES

• Acid pKa: 15.930193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7789248
• LogD (pH = 7.4): -1.7789248
• Log P: -1.7789248
• Molar Refractivity: 31.6077 cm^3
• Polarizability: 12.983135 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.473

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%