sodium [(2,6-diethylphenyl)(methoxymethyl)carbamoyl]methanesulfonate

• ChemBase ID: 157127
• Molecular Formular: C14H20NNaO5S
• Molecular Mass: 337.36707
• Monoisotopic Mass: 337.09598803
• SMILES: CCc1cccc(c1N(COC)C(=O)CS(=O)(=O)[O-])CC.[Na+]
• Canonical SMILES: CCc1cccc(c1N(C(=O)CS(=O)(=O)[O-])COC)CC.[Na+]
• InChI: InChI=1S/C14H21NO5S.Na/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19;/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19);/q;+1/p-1
• InChIKey: DXLRATMHMHJKHK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2,6-diethylphenyl)(methoxymethyl)carbamoyl]methanesulfonate
• IUPAC Traditional name: sodium [(2,6-diethylphenyl)(methoxymethyl)carbamoyl]methanesulfonate
• Synonyms: 2-[(2,6-Diethylphenyl)(methoxymethyl)-amino]-2-oxo-ethanesulfonic acid sodium salt; Alachlor ESA sodium salt; 2-[(2,6-二乙基苯基)(甲氧甲基)胺基]-2-氧代-乙磺酸 钠盐; 甲草胺-乙基磺酸钠盐 钠盐

Database IDs

• CAS Number: 140939-15-7
• MDL Number: MFCD09037344
• PubChem SID: 162251264; 24860948
• PubChem CID: 23664984

CALCULATED PROPERTIES

• Acid pKa: -0.7411131
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12468887
• LogD (pH = 7.4): -0.12474743
• Log P: 2.2516508
• Molar Refractivity: 78.3964 cm^3
• Polarizability: 31.366882 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: suitable for 535 per US EPA
• Empirical Formula (Hill Notation): C14H20NNaO5S

DETAILS

Sigma Aldrich - 34147

Legal Information
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