sodium [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonate

• ChemBase ID: 157114
• Molecular Formular: C15H22NNaO5S
• Molecular Mass: 351.39365
• Monoisotopic Mass: 351.11163809
• SMILES: CCc1cccc(c1N(C(C)COC)C(=O)CS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: COCC(N(c1c(C)cccc1CC)C(=O)CS(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C15H23NO5S.Na/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20;/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20);/q;+1/p-1
• InChIKey: MVQVPBMXHBOZJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonate
• IUPAC Traditional name: sodium [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonate
• Synonyms: 2-[(2-Ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)-amino]2-oxo-ethanesulfonic acid sodium salt; Metolachlor ESA sodium salt; 2-[(2-乙基-6-甲苯基)(2-甲氧基-1-甲基乙基)-氨基]2-氧代-乙磺酸 钠盐; 异丙甲草胺 乙磺酸钠盐 钠盐

Database IDs

• CAS Number: 947601-85-6
• MDL Number: MFCD08702644
• PubChem SID: 162251251; 24860950
• PubChem CID: 23676739

CALCULATED PROPERTIES

• Acid pKa: -0.6756873
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.26277384
• LogD (pH = 7.4): -0.26284182
• Log P: 2.1135564
• Molar Refractivity: 83.4047 cm^3
• Polarizability: 33.19872 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: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: suitable for 535 per US EPA
• Empirical Formula (Hill Notation): C15H22NNaO5S

DETAILS

Sigma Aldrich - 34149

Legal Information
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