3-[(benzenesulfonyl)methyl]-4-nitrobenzaldehyde

• ChemBase ID: 41353
• Molecular Formular: C14H11NO5S
• Molecular Mass: 305.30584
• Monoisotopic Mass: 305.03579346
• SMILES: S(=O)(=O)(Cc1c(ccc(c1)C=O)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)CS(=O)(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO5S/c16-9-11-6-7-14(15(17)18)12(8-11)10-21(19,20)13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: FHSWSWNLKDKHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzenesulfonyl)methyl]-4-nitrobenzaldehyde
• IUPAC Traditional name: 3-[(benzenesulfonyl)methyl]-4-nitrobenzaldehyde
• Synonyms: 4-nitro-3-[(phenylsulfonyl)methyl]benzenecarbaldehyde; 4-Nitro-3-[(phenylsulfonyl)methyl]-benzenecarbaldehyde

Database IDs

• MDL Number: MFCD00794650
• PubChem SID: 162046116
• PubChem CID: 2763917

CALCULATED PROPERTIES

• Acid pKa: 10.894149
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3427014
• LogD (pH = 7.4): 2.3425643
• Log P: 2.3427033
• Molar Refractivity: 78.4999 cm^3
• Polarizability: 29.711733 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%