sodium [phenyl(propan-2-yl)carbamoyl]methanesulfonate

• ChemBase ID: 157112
• Molecular Formular: C11H14NNaO4S
• Molecular Mass: 279.28793
• Monoisotopic Mass: 279.05412321
• SMILES: CC(C)N(c1ccccc1)C(=O)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC(N(c1ccccc1)C(=O)CS(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C11H15NO4S.Na/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16;/h3-7,9H,8H2,1-2H3,(H,14,15,16);/q;+1/p-1
• InChIKey: BQFQHQFNSWKXJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [phenyl(propan-2-yl)carbamoyl]methanesulfonate
• IUPAC Traditional name: sodium [isopropyl(phenyl)carbamoyl]methanesulfonate
• Synonyms: 2-[(1-Methylethyl)-phenylamino]-2-oxo-ethanesulfonic acid sodium salt; Propachlor ESA sodium salt; 2-[(1-甲基乙基)-苯基氨基]-2-氧代-乙磺酸 钠盐; 毒草胺 ESA 钠盐

Database IDs

• CAS Number: 947601-88-9
• MDL Number: MFCD08702646
• PubChem SID: 24860956; 162251249
• PubChem CID: 23676740

CALCULATED PROPERTIES

• Acid pKa: -0.8834854
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3304279
• LogD (pH = 7.4): -1.3304701
• Log P: 1.0459284
• Molar Refractivity: 62.4264 cm^3
• Polarizability: 25.294285 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• 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): C11H14NNaO4S

DETAILS

Sigma Aldrich - 34152

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