4-chloromethanesulfonylmorpholine

• ChemBase ID: 114636
• Molecular Formular: C5H10ClNO3S
• Molecular Mass: 199.6558
• Monoisotopic Mass: 199.00699187
• SMILES: S(=O)(=O)(N1CCOCC1)CCl
• Canonical SMILES: ClCS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C5H10ClNO3S/c6-5-11(8,9)7-1-3-10-4-2-7/h1-5H2
• InChIKey: NBJXFXNCSRIIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloromethanesulfonylmorpholine
• IUPAC Traditional name: 4-chloromethanesulfonylmorpholine
• Synonyms: 4-Chloromethanesulfonyl-morpholine

Database IDs

• CAS Number: 39542-27-3
• MDL Number: MFCD05859184
• PubChem SID: 162099683
• PubChem CID: 1509990

CALCULATED PROPERTIES

• Acid pKa: 19.87944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.53302777
• LogD (pH = 7.4): -0.53302777
• Log P: -0.53302777
• Molar Refractivity: 41.6458 cm^3
• Polarizability: 17.263391 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.772

Product Information

• Purity: 95+%