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

• ChemBase ID: 158137
• Molecular Formular: C15H17N5O6S
• Molecular Mass: 395.39038
• Monoisotopic Mass: 395.08995429
• SMILES: Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c1ccccc1C(=O)OC
• Canonical SMILES: COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C
• InChI: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
• InChIKey: VLCQZHSMCYCDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)benzoate
• IUPAC Traditional name: tribenuron methyl
• Synonyms: Tribenuron-methyl; 苯磺隆

Database IDs

• CAS Number: 101200-48-0
• EC Number: 401-190-1
• MDL Number: MFCD03955329
• PubChem SID: 24869652; 162252273
• PubChem CID: 153909

CALCULATED PROPERTIES

• Acid pKa: 3.4137573
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.9250943
• LogD (pH = 7.4): 0.88962716
• Log P: 1.9539945
• Molar Refractivity: 95.498 cm^3
• Polarizability: 36.36007 Å^3
• Polar Surface Area: 140.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DH3565000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43-50/53
• Safety Statements: 24-37-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H17N5O6S

DETAILS

Sigma Aldrich - 46013

Legal Information
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