4-methanesulfonyl-2-nitrobenzaldehyde

• ChemBase ID: 12262
• Molecular Formular: C8H7NO5S
• Molecular Mass: 229.20988
• Monoisotopic Mass: 229.00449333
• SMILES: C(=O)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C8H7NO5S/c1-15(13,14)7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3
• InChIKey: HUGPVFHLSSCVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-nitrobenzaldehyde
• IUPAC Traditional name: 4-methanesulfonyl-2-nitrobenzaldehyde
• Synonyms: 4-(Methylsulphonyl)-2-nitrobenzaldehyde; 4-(Methylsulfonyl)-2-nitrobenzaldehyde

Database IDs

• CAS Number: 849035-66-1
• MDL Number: MFCD04037929
• PubChem SID: 160975569
• PubChem CID: 2761060

CALCULATED PROPERTIES

• Acid pKa: 19.645405
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46604088
• LogD (pH = 7.4): 0.46604088
• Log P: 0.46604088
• Molar Refractivity: 53.9703 cm^3
• Polarizability: 20.247862 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: false