methyl 2-[({[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoyl}amino)sulfonyl]benzoate

• ChemBase ID: 157535
• Molecular Formular: C15H12F4N4O7S
• Molecular Mass: 468.3369928
• Monoisotopic Mass: 468.03628262
• SMILES: COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC(F)F)OC(F)F
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F
• InChI: InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)
• InChIKey: ZTYVMAQSHCZXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[({[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoyl}amino)sulfonyl]benzoate
• IUPAC Traditional name: primisulfuron-methyl
• Synonyms: Primisulfuron-methyl; 甲基氟嘧磺隆

Database IDs

• CAS Number: 86209-51-0
• MDL Number: MFCD00337169
• Beilstein Number: 6673850
• PubChem SID: 162251672
• PubChem CID: 101525

CALCULATED PROPERTIES

• Acid pKa: 3.4565444
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.0476942
• LogD (pH = 7.4): 3.0188646
• Log P: 3.9614255
• Molar Refractivity: 95.1204 cm^3
• Polarizability: 35.72058 Å^3
• Polar Surface Area: 145.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >203 °C; >397.4 °F

Safety Information

• RTECS: DG4436000
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H12F4N4O7S

DETAILS

Sigma Aldrich - 32433

Legal Information
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