4-[3-(chloromethyl)benzenesulfonyl]morpholine

• ChemBase ID: 234203
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(CCl)ccc1
• Canonical SMILES: ClCc1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H14ClNO3S/c12-9-10-2-1-3-11(8-10)17(14,15)13-4-6-16-7-5-13/h1-3,8H,4-7,9H2
• InChIKey: GGZAEHHVKQQWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(chloromethyl)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[3-(chloromethyl)benzenesulfonyl]morpholine
• Synonyms: 4-{[3-(chloromethyl)phenyl]sulfonyl}morpholine

Database IDs

• MDL Number: MFCD05264064
• PubChem SID: 164290113
• PubChem CID: 2160995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3953704
• LogD (pH = 7.4): 1.3953704
• Log P: 1.3953704
• Molar Refractivity: 66.9507 cm^3
• Polarizability: 26.663923 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%