4-[(8-chloronaphthalen-1-yl)sulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 695475
• Molecular Formular: C15H13ClF3NO3S
• Molecular Mass: 379.7818296
• Monoisotopic Mass: 379.02567662
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1c2c(Cl)cccc2ccc1
• Canonical SMILES: Clc1cccc2c1c(ccc2)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3NO3S/c16-11-5-1-3-10-4-2-6-12(14(10)11)24(21,22)20-7-8-23-13(9-20)15(17,18)19/h1-6,13H,7-9H2
• InChIKey: SSFJTHFYMMNVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(8-chloronaphthalen-1-yl)sulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-(8-chloronaphthalen-1-ylsulfonyl)-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(8-chloro-1-naphthyl)sulfonyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.416513
• LogD (pH = 7.4): 3.416513
• Log P: 3.416513
• Molar Refractivity: 83.4591 cm^3
• Polarizability: 33.50601 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -5.53
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2