N-{1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethylidene}hydroxylamine

• ChemBase ID: 79077
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: S(=O)(=O)(n1cc(/C(=N/O)/C)cc1)c1ccccc1
• Canonical SMILES: O/N=C(/c1ccn(c1)S(=O)(=O)c1ccccc1)\C
• InChI: InChI=1S/C12H12N2O3S/c1-10(13-15)11-7-8-14(9-11)18(16,17)12-5-3-2-4-6-12/h2-9,15H,1H3
• InChIKey: FWFDXRHPTWTMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethylidene}hydroxylamine
• IUPAC Traditional name: N-{1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylidene}hydroxylamine
• Synonyms: 1-[1-(phenylsulphonyl)-1H-pyrrol-3-yl]ethan-1-one oxime

Database IDs

• CAS Number: 175135-42-9
• MDL Number: MFCD03659690
• PubChem SID: 162043840
• PubChem CID: 5912440

CALCULATED PROPERTIES

• Acid pKa: 10.0382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.549581
• LogD (pH = 7.4): 1.5486367
• Log P: 1.5496312
• Molar Refractivity: 68.0616 cm^3
• Polarizability: 26.86446 Å^3
• Polar Surface Area: 71.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true