4-[3-chloro-4-(oxiran-2-ylmethoxy)benzenesulfonyl]morpholine

• ChemBase ID: 230656
• Molecular Formular: C13H16ClNO5S
• Molecular Mass: 333.78784
• Monoisotopic Mass: 333.0437713
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(OCC2OC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OCC1CO1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H16ClNO5S/c14-12-7-11(1-2-13(12)20-9-10-8-19-10)21(16,17)15-3-5-18-6-4-15/h1-2,7,10H,3-6,8-9H2
• InChIKey: KBHVUJGCZXFVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-chloro-4-(oxiran-2-ylmethoxy)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[3-chloro-4-(oxiran-2-ylmethoxy)benzenesulfonyl]morpholine
• Synonyms: 4-(3-Chloro-4-oxiranylmethoxy-benzenesulfonyl)-morpholine

Database IDs

• MDL Number: MFCD06660661
• PubChem SID: 164286566
• PubChem CID: 3816255

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0957683
• LogD (pH = 7.4): 1.0957683
• Log P: 1.0957683
• Molar Refractivity: 77.0965 cm^3
• Polarizability: 31.150038 Å^3
• Polar Surface Area: 68.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%