1-(dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)benzenesulfonyl]urea

• ChemBase ID: 158208
• Molecular Formular: C15H19N5O7S
• Molecular Mass: 413.40566
• Monoisotopic Mass: 413.10051897
• SMILES: COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(nc(n1)OC)OC
• Canonical SMILES: COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(n1)OC
• InChI: InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)
• InChIKey: WMLPCIHUFDKWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)benzenesulfonyl]urea
• IUPAC Traditional name: cinosulfuron
• Synonyms: Cinosulfuron; 醚磺隆

Database IDs

• CAS Number: 94593-91-6
• MDL Number: MFCD01311813
• Beilstein Number: 8162781
• PubChem SID: 24863596; 162252344
• PubChem CID: 92420

CALCULATED PROPERTIES

• Acid pKa: 3.4324715
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 0.9592255
• LogD (pH = 7.4): 0.93185776
• Log P: 1.8744389
• Molar Refractivity: 99.6483 cm^3
• Polarizability: 37.793106 Å^3
• Polar Surface Area: 150.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C
• Flash Point: >144 °C; >291.2 °F

Safety Information

• RTECS: DB2070000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C15H19N5O7S

DETAILS

Sigma Aldrich - 37893

Legal Information
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