(E)-(ethyl N-(benzenesulfonyl)carboximidate)

• ChemBase ID: 252134
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(/N=C/OCC)c1ccccc1
• Canonical SMILES: CCO/C=N/S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H11NO3S/c1-2-13-8-10-14(11,12)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
• InChIKey: BDKZTFIMIAMXCF-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(ethyl N-(benzenesulfonyl)carboximidate)
• IUPAC Traditional name: (E)-(ethyl N-(benzenesulfonyl)carboximidate)
• Synonyms: ethyl phenylsulfonylimidoformate

Database IDs

• CAS Number: 22745-19-3
• MDL Number: MFCD08239619
• PubChem SID: 164308044
• PubChem CID: 12418996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3563223
• LogD (pH = 7.4): 1.3563223
• Log P: 1.3563223
• Molar Refractivity: 53.1128 cm^3
• Polarizability: 21.432257 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%