2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

• ChemBase ID: 158011
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: CCS(=O)(=O)Cc1ccccc1OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1ccccc1CS(=O)(=O)CC
• InChI: InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
• InChIKey: IOPTXXRNXCPJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate
• IUPAC Traditional name: 2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate
• Synonyms: Ethiofencarb-sulfone; 杀虫丹砜

Database IDs

• CAS Number: 53380-23-7
• MDL Number: MFCD01311808
• Beilstein Number: 1988595
• PubChem SID: 24869427; 162252147
• PubChem CID: 119490

CALCULATED PROPERTIES

• Acid pKa: 14.770495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5820793
• LogD (pH = 7.4): 0.58207923
• Log P: 0.5820793
• Molar Refractivity: 64.434 cm^3
• Polarizability: 25.63717 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SL4506500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H15NO4S

DETAILS

Sigma Aldrich - 45810

Legal Information
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