3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-[2-(3,3,3-trifluoropropyl)benzenesulfonyl]urea

• ChemBase ID: 157101
• Molecular Formular: C15H16F3N5O4S
• Molecular Mass: 419.3788496
• Monoisotopic Mass: 419.08750968
• SMILES: Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F
• Canonical SMILES: COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F
• InChI: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
• InChIKey: LTUNNEGNEKBSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-[2-(3,3,3-trifluoropropyl)benzenesulfonyl]urea
• IUPAC Traditional name: prosulfuron
• Synonyms: Prosulfuron; 氟磺隆

Database IDs

• CAS Number: 94125-34-5
• MDL Number: MFCD01863141
• Beilstein Number: 7800481
• PubChem SID: 24869796; 162251238
• PubChem CID: 91751

CALCULATED PROPERTIES

• Acid pKa: 3.506219
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4733906
• LogD (pH = 7.4): 2.4300396
• Log P: 3.494295
• Molar Refractivity: 95.3833 cm^3
• Polarizability: 34.948387 Å^3
• Polar Surface Area: 123.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H16F3N5O4S

DETAILS

Sigma Aldrich - 31666

Legal Information
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