N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

• ChemBase ID: 156460
• Molecular Formular: C12H8F3N5O3S
• Molecular Mass: 359.2838296
• Monoisotopic Mass: 359.0299948
• SMILES: COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(cccc1F)F)F
• Canonical SMILES: COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F
• InChI: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3
• InChIKey: QZXATCCPQKOEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
• IUPAC Traditional name: N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
• Synonyms: N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide; Florasulam; N-(2,6-二氟苯基)-8-氟代-5-甲氧基-[1,2,4]三唑[1,5-c]嘧啶-2-磺酰胺; 双氟磺草胺

Database IDs

• CAS Number: 145701-23-1
• MDL Number: MFCD08273843
• PubChem SID: 162250598
• PubChem CID: 11700495

CALCULATED PROPERTIES

• Acid pKa: 8.79504
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0873938
• LogD (pH = 7.4): 2.0724335
• Log P: 2.0875888
• Molar Refractivity: 86.3116 cm^3
• Polarizability: 28.505014 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H8F3N5O3S

DETAILS

Sigma Aldrich - 32586

Legal Information
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