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

• ChemBase ID: 157131
• Molecular Formular: C17H26NNaO5S
• Molecular Mass: 379.44681
• Monoisotopic Mass: 379.14293822
• SMILES: CCCCOCN(c1c(cccc1CC)CC)C(=O)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCOCN(c1c(CC)cccc1CC)C(=O)CS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C17H27NO5S.Na/c1-4-7-11-23-13-18(16(19)12-24(20,21)22)17-14(5-2)9-8-10-15(17)6-3;/h8-10H,4-7,11-13H2,1-3H3,(H,20,21,22);/q;+1/p-1
• InChIKey: KNWWTVNLPSYRSP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(butoxymethyl)(2,6-diethylphenyl)carbamoyl]methanesulfonate
• IUPAC Traditional name: sodium [butoxymethyl(2,6-diethylphenyl)carbamoyl]methanesulfonate
• Synonyms: 2-[(2,6-Diethylphenyl)(butoxymethyl)amino]-2-oxo-ethanesulfonic acid sodium salt; Butachlor ESA sodium salt; 2-[(2,6-二乙基苯基)(丁氧基甲基)胺基]-2-氧代-乙磺酸 钠盐; 丁草胺 ESA 钠盐

Database IDs

• MDL Number: MFCD09842835
• PubChem SID: 162251268
• PubChem CID: 71312405

CALCULATED PROPERTIES

• Acid pKa: -0.71204287
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1992142
• LogD (pH = 7.4): 1.1991516
• Log P: 3.5755498
• Molar Refractivity: 92.27 cm^3
• Polarizability: 36.861435 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• 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: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C17H26NNaO5S