4-(4-phenoxybutyl)-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 653512
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S1(=O)(=O)N(CCOC1)CCCCOc1ccccc1
• Canonical SMILES: O=S1(=O)COCCN1CCCCOc1ccccc1
• InChI: InChI=1S/C13H19NO4S/c15-19(16)12-17-11-9-14(19)8-4-5-10-18-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2
• InChIKey: GUJQRAHZSHTHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenoxybutyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-(4-phenoxybutyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-(4-phenoxybutyl)-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.042973
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0238544
• LogD (pH = 7.4): 1.0238544
• Log P: 1.0238544
• Molar Refractivity: 72.3647 cm^3
• Polarizability: 29.206797 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -2.51
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6