N'-[(benzenesulfonyl)oxy]-2-chloroethanimidamide

• ChemBase ID: 85911
• Molecular Formular: C8H9ClN2O3S
• Molecular Mass: 248.68666
• Monoisotopic Mass: 248.00224084
• SMILES: S(=O)(=O)(c1ccccc1)O/N=C(\N)/CCl
• Canonical SMILES: ClC/C(=N/OS(=O)(=O)c1ccccc1)/N
• InChI: InChI=1S/C8H9ClN2O3S/c9-6-8(10)11-14-15(12,13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
• InChIKey: VUSRTTNAPXGTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(benzenesulfonyl)oxy]-2-chloroethanimidamide
• IUPAC Traditional name: N'-[(benzenesulfonyl)oxy]-2-chloroethanimidamide
• Synonyms: 2-chloro-N'-[(phenylsulphonyl)oxy]ethanimidamide

Database IDs

• MDL Number: MFCD00176965
• PubChem SID: 162073027
• PubChem CID: 6289245

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3261343
• LogD (pH = 7.4): 1.3261595
• Log P: 1.3261598
• Molar Refractivity: 56.0644 cm^3
• Polarizability: 22.655586 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true