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

• ChemBase ID: 157258
• Molecular Formular: C14H13IN5NaO6S
• Molecular Mass: 529.24216
• Monoisotopic Mass: 528.95289644
• SMILES: Cc1nc(nc(n1)OC)NC(=O)N([Na])S(=O)(=O)c1cc(ccc1C(=O)OC)I
• Canonical SMILES: COc1nc(nc(n1)C)NC(=O)N(S(=O)(=O)c1cc(I)ccc1C(=O)OC)[Na]
• InChI: InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1
• InChIKey: JUJFQMPKBJPSFZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl](sodio)amino}sulfonyl)benzoate
• IUPAC Traditional name: methyl 4-iodo-2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl](sodio)aminosulfonyl}benzoate
• Synonyms: Methyl 4-iodo-2-[3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)ureidosulfonyl]benzoate sodium salt; Iodosulfuron-methyl-sodium; 4-碘代-2-[3-(4-甲氧基-6-甲基-1,3,5-三嗪-2-基)脲磺酰基]苯甲酸甲酯 钠盐; 甲基碘磺隆钠盐

Database IDs

• CAS Number: 144550-36-7
• MDL Number: MFCD06636642
• PubChem SID: 162251395; 24858302
• PubChem CID: 16760189

CALCULATED PROPERTIES

• Acid pKa: 11.578134
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.3428967
• LogD (pH = 7.4): 2.342872
• Log P: 2.3429
• Molar Refractivity: 104.9446 cm^3
• Polarizability: 41.58795 Å^3
• Polar Surface Area: 140.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13IN5NaO6S

DETAILS

Sigma Aldrich - 30317

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH