1-(2-nitrobenzenesulfonyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 86154
• Molecular Formular: C11H8N2O5S
• Molecular Mass: 280.25662
• Monoisotopic Mass: 280.01539237
• SMILES: S(=O)(=O)(c1c(cccc1)[N+](=O)[O-])n1c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O5S/c14-8-9-4-3-7-12(9)19(17,18)11-6-2-1-5-10(11)13(15)16/h1-8H
• InChIKey: MCTHUUKDTCXRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrobenzenesulfonyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(2-nitrobenzenesulfonyl)pyrrole-2-carbaldehyde
• Synonyms: 1-[(2-nitrophenyl)sulphonyl]-1H-pyrrole-2-carboxaldehyde; 1-[(2-nitrophenyl)sulfonyl]-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 54254-38-5
• MDL Number: MFCD00221018
• PubChem SID: 162073270
• PubChem CID: 2797776

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5549916
• LogD (pH = 7.4): 1.5549916
• Log P: 1.5549916
• Molar Refractivity: 67.6233 cm^3
• Polarizability: 25.65959 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH