N-(3-hydroxypropyl)methanesulfonamide

• ChemBase ID: 245446
• Molecular Formular: C4H11NO3S
• Molecular Mass: 153.20004
• Monoisotopic Mass: 153.04596422
• SMILES: S(=O)(=O)(NCCCO)C
• Canonical SMILES: OCCCNS(=O)(=O)C
• InChI: InChI=1S/C4H11NO3S/c1-9(7,8)5-3-2-4-6/h5-6H,2-4H2,1H3
• InChIKey: NOFYEXWWSDGTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)methanesulfonamide
• IUPAC Traditional name: N-(3-hydroxypropyl)methanesulfonamide
• Synonyms: N-(3-hydroxypropyl)methanesulfonamide

Database IDs

• MDL Number: MFCD11611099
• PubChem SID: 164301356
• PubChem CID: 22364414

CALCULATED PROPERTIES

• Acid pKa: 11.827389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.941716
• LogD (pH = 7.4): -1.9417301
• Log P: -1.9417157
• Molar Refractivity: 34.1213 cm^3
• Polarizability: 14.150684 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.969

Product Information

• Purity: 95%