methyl 2-[({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]-3-methylbenzoate

• ChemBase ID: 157034
• Molecular Formular: C17H19F3N6O6S
• Molecular Mass: 492.4295696
• Monoisotopic Mass: 492.10388802
• SMILES: Cc1cccc(c1S(=O)(=O)NC(=O)Nc1nc(nc(n1)OCC(F)(F)F)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C
• InChI: InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)
• InChIKey: IMEVJVISCHQJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]-3-methylbenzoate
• IUPAC Traditional name: triflusulfuron-methyl
• Synonyms: Methyl 2-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylaminocarbonylaminosulfonyl]-3-methylbenzoate; Triflusulfuron-methyl; 2-[4-(二甲胺基)-6-(2,2,2-三氟乙氧基)-1,3,5-三嗪-2-基氨基甲酰氨基磺酰基]-3-甲基苯甲酸甲酯; 氟胺磺隆

Database IDs

• CAS Number: 126535-15-7
• MDL Number: MFCD03095701
• Beilstein Number: 8171352
• PubChem SID: 24870042; 162251171
• PubChem CID: 92434

CALCULATED PROPERTIES

• Acid pKa: 3.4576902
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.9029136
• LogD (pH = 7.4): 2.8742325
• Log P: 3.8167953
• Molar Refractivity: 112.6236 cm^3
• Polarizability: 40.73796 Å^3
• Polar Surface Area: 152.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >150 °C; >302 °F

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H19F3N6O6S

DETAILS

Sigma Aldrich - 31717

Legal Information
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