1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfinylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 157026
• Molecular Formular: C18H14F3N3O5S
• Molecular Mass: 441.3810696
• Monoisotopic Mass: 441.06062622
• SMILES: Cc1cc(ccc1Oc1ccc(cc1)S(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(cc1)S(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
• InChIKey: QWKYIPKCLAUFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfinylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: 1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfinylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
• Synonyms: 1-Methyl-3-{3-methyl-4-[4-(trifluormethylsulfinyl)-phenoxy]-phenyl}-1,3,5-triazin-2,4,6(1H,3H,5H)-trion; Toltrazuril sulfoxide; 1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)sulfinyl]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; rac Toltrazuril Sulfoxide; 1-甲基-3-{3-甲基-4-[4-(三氟甲基亚磺酰基)-苯氧基]-苯基}-1,3,5-三嗪-2,4,6(1H,3H,5H)-三酮; 妥曲珠利亚砜

Database IDs

• CAS Number: 69004-15-5
• MDL Number: MFCD10567359
• PubChem SID: 162251163
• PubChem CID: 10297065

CALCULATED PROPERTIES

• Acid pKa: 7.417617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9208739
• LogD (pH = 7.4): 3.6384516
• Log P: 3.9260328
• Molar Refractivity: 99.938 cm^3
• Polarizability: 37.640194 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18H14F3N3O5S

DETAILS

Sigma Aldrich - 33815

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - T535865

Toltrazuril metabolite.

REFERENCES

• Benoit, E., et al.: Biochem. Pharmacol., 46, 2337 (1993)
• Martinez-Villalba, A., et al.: Anal. Bioanal. Chem., 397, 2893 (1993)