sodium [(4-fluorophenyl)(propan-2-yl)carbamoyl]methanesulfonate

• ChemBase ID: 156938
• Molecular Formular: C11H13FNNaO4S
• Molecular Mass: 297.2783932
• Monoisotopic Mass: 297.0447014
• SMILES: CC(C)N(c1ccc(cc1)F)C(=O)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC(N(c1ccc(cc1)F)C(=O)CS(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C11H14FNO4S.Na/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10;/h3-6,8H,7H2,1-2H3,(H,15,16,17);/q;+1/p-1
• InChIKey: QKYDPLRLNWGQEJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(4-fluorophenyl)(propan-2-yl)carbamoyl]methanesulfonate
• IUPAC Traditional name: sodium [(4-fluorophenyl)(isopropyl)carbamoyl]methanesulfonate
• Synonyms: 2-[(4-Fluorophenyl)(1-methylethyl)amino]-2-oxo-ethanesulfonic acid sodium salt; Flufenacet sulfonic acid sodium salt; Flufenacet ESA sodium salt; 2-[(4-氟苯基)(1-甲基乙基)氨基]-2-氧代-乙磺酸 钠盐; 氟噻草胺磺酸 钠盐; 氟噻草胺 ESA 钠盐

Database IDs

• CAS Number: 947601-87-8
• MDL Number: MFCD08702648
• PubChem SID: 24860960; 162251075
• PubChem CID: 23676741

CALCULATED PROPERTIES

• Acid pKa: -1.384868
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1877551
• LogD (pH = 7.4): -1.1877686
• Log P: 1.1886302
• Molar Refractivity: 62.6428 cm^3
• Polarizability: 25.064081 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): C11H13FNNaO4S

DETAILS

Sigma Aldrich - 34154

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