oxan-4-ylmethanesulfonamide

• ChemBase ID: 285023
• Molecular Formular: C6H13NO3S
• Molecular Mass: 179.23732
• Monoisotopic Mass: 179.06161428
• SMILES: S(=O)(=O)(CC1CCOCC1)N
• Canonical SMILES: NS(=O)(=O)CC1CCOCC1
• InChI: InChI=1S/C6H13NO3S/c7-11(8,9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H2,7,8,9)
• InChIKey: LIYDRYVJVDFNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-ylmethanesulfonamide
• IUPAC Traditional name: oxan-4-ylmethanesulfonamide
• Synonyms: oxan-4-ylmethanesulfonamide

Database IDs

• MDL Number: MFCD16745805
• PubChem SID: 180670554
• PubChem CID: 18348472

CALCULATED PROPERTIES

• Acid pKa: 11.033383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96127456
• LogD (pH = 7.4): -0.96136296
• Log P: -0.96127343
• Molar Refractivity: 41.4842 cm^3
• Polarizability: 17.150124 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): -1.243

Product Information

• Purity: 95%