1-methanesulfonyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 238686
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: S(=O)(=O)(n1c(ccc1)C=O)C
• Canonical SMILES: O=Cc1cccn1S(=O)(=O)C
• InChI: InChI=1S/C6H7NO3S/c1-11(9,10)7-4-2-3-6(7)5-8/h2-5H,1H3
• InChIKey: NHOBBIVFUQBEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-methanesulfonylpyrrole-2-carbaldehyde
• Synonyms: 1-methanesulfonyl-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD03931540
• PubChem SID: 164294596
• PubChem CID: 4187039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4995187
• LogD (pH = 7.4): -0.4995187
• Log P: -0.4995187
• Molar Refractivity: 40.1496 cm^3
• Polarizability: 16.029184 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.291

Product Information

• Purity: 95%