sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]({[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl})azanide

• ChemBase ID: 156875
• Molecular Formular: C14H13F3N5NaO6S
• Molecular Mass: 459.3328996
• Monoisotopic Mass: 459.0436331
• SMILES: COc1cc(nc(n1)NC(=O)[N-]S(=O)(=O)c1c(cccn1)OCC(F)(F)F)OC.[Na+]
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)c1ncccc1OCC(F)(F)F.[Na+]
• InChI: InChI=1S/C14H14F3N5O6S.Na/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17;/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23);/q;+1/p-1
• InChIKey: UFEIWEXHHOXPGP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]({[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl})azanide
• IUPAC Traditional name: sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl][3-(2,2,2-trifluoroethoxy)pyridin-2-ylsulfonyl]azanide
• Synonyms: N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinesulfonamide Sodium Salt; CGA 362622; Envoke; Monument; NOJ 120; Trifloxysulfuron Sodium Salt; Trifloxysulfuron sodium salt; 三氟啶磺隆 钠盐

Database IDs

• CAS Number: 199119-58-9
• MDL Number: MFCD05664708
• PubChem SID: 162251012; 24860415
• PubChem CID: 23676736

CALCULATED PROPERTIES

• Acid pKa: 4.947533
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.7669438
• LogD (pH = 7.4): 1.3473918
• Log P: 2.2786422
• Molar Refractivity: 92.3472 cm^3
• Polarizability: 34.56714 Å^3
• Polar Surface Area: 138.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 175-177°C

Safety Information

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

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13F3N5NaO6S

DETAILS

Sigma Aldrich - 33672

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T779000

Used as a herbicide.

REFERENCES

• Porterfield, D., et al.: Weed Sci., 50, 642, 002, Porterfield, D., et al.: Weed Technol., 16, 180 (2002)
• Richardson, R., et al.: Weed Sci., 51, 157 (2002)