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

• ChemBase ID: 158332
• Molecular Formular: C14H16ClN5O5S
• Molecular Mass: 401.82534
• Monoisotopic Mass: 401.05606732
• SMILES: Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c1ccccc1OCCCl
• Canonical SMILES: ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC
• InChI: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
• InChIKey: XOPFESVZMSQIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chloroethoxy)benzenesulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
• IUPAC Traditional name: triasulfuron
• Synonyms: Triasulfuron; 醚苯磺隆

Database IDs

• CAS Number: 82097-50-5
• MDL Number: MFCD00145436
• Beilstein Number: 7151883
• PubChem SID: 24860188; 24899143; 162252468
• PubChem CID: 73282

CALCULATED PROPERTIES

• Acid pKa: 3.433266
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.5220813
• LogD (pH = 7.4): 1.4850994
• Log P: 2.5494454
• Molar Refractivity: 96.1633 cm^3
• Polarizability: 36.310257 Å^3
• Polar Surface Area: 132.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DB1554000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C14H16ClN5O5S

DETAILS

Sigma Aldrich - 33383

Legal Information
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