(Z)-N'-(benzenesulfonyl)benzene-1-carboximidamide

• ChemBase ID: 113365
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: S(=O)(=O)(/N=C(/c1ccccc1)\N)c1ccccc1
• Canonical SMILES: N/C(=N\S(=O)(=O)c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C13H12N2O2S/c14-13(11-7-3-1-4-8-11)15-18(16,17)12-9-5-2-6-10-12/h1-10H,(H2,14,15)
• InChIKey: LPXRFQYPABSWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-(benzenesulfonyl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-(benzenesulfonyl)benzene-1-carboximidamide
• Synonyms: N-[1-Amino-1-phenyl-meth-(Z)-ylidene]-benzenesulfonamide

Database IDs

• CAS Number: 14067-77-7
• MDL Number: MFCD00680264
• PubChem SID: 162097980
• PubChem CID: 9586587

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0394397
• LogD (pH = 7.4): 2.03978
• Log P: 2.0397842
• Molar Refractivity: 70.4315 cm^3
• Polarizability: 27.741613 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.978

Product Information

• Purity: 95+%