sodium [(2-ethyl-6-methylphenyl)carbamoyl]methanesulfonate

• ChemBase ID: 157418
• Molecular Formular: C11H14NNaO4S
• Molecular Mass: 279.28793
• Monoisotopic Mass: 279.05412321
• SMILES: CCc1cccc(c1NC(=O)CS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: CCc1cccc(c1NC(=O)CS(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C11H15NO4S.Na/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16;/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16);/q;+1/p-1
• InChIKey: WWFKJLARXKHBKN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2-ethyl-6-methylphenyl)carbamoyl]methanesulfonate
• IUPAC Traditional name: sodium [(2-ethyl-6-methylphenyl)carbamoyl]methanesulfonate
• Synonyms: [(2-Ethyl-6-methyl-phenyl)-carbamoyl]-methanesulfonic acid sodium salt; S-Metolachlor Metabolite CGA 368208; [(2-乙基-6-甲基-苯基)-氨基甲酰]-甲磺酸 钠盐; S-异丙甲草胺代谢物 CGA 368208

Database IDs

• MDL Number: MFCD16652553
• PubChem SID: 162251555
• PubChem CID: 71312479

CALCULATED PROPERTIES

• Acid pKa: -0.8249492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49645936
• LogD (pH = 7.4): -0.4965077
• Log P: 1.8798907
• Molar Refractivity: 64.8265 cm^3
• Polarizability: 25.148584 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H14NNaO4S

DETAILS

Sigma Aldrich - 32641

Legal Information
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