2-(4-methanesulfonyl-2-nitrophenyl)propanedial

• ChemBase ID: 10101
• Molecular Formular: C10H9NO6S
• Molecular Mass: 271.24656
• Monoisotopic Mass: 271.01505801
• SMILES: S(=O)(=O)(C)c1ccc(c(c1)[N+](=O)[O-])C(C=O)C=O
• Canonical SMILES: O=CC(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)C=O
• InChI: InChI=1S/C10H9NO6S/c1-18(16,17)8-2-3-9(7(5-12)6-13)10(4-8)11(14)15/h2-7H,1H3
• InChIKey: DEDOAYHMNVGYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonyl-2-nitrophenyl)propanedial
• IUPAC Traditional name: 2-(4-methanesulfonyl-2-nitrophenyl)propanedial
• Synonyms: 2-[4-(Methylsulphonyl)-2-nitrophenyl]malondialdehyde; 2-(4-Methylsulfonyl-2-nitrophenyl)malondialdehyde

Database IDs

• CAS Number: 197251-71-1
• MDL Number: MFCD00216509
• PubChem SID: 160973408
• PubChem CID: 2736965

CALCULATED PROPERTIES

• Acid pKa: -1.522378
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.3903909
• LogD (pH = 7.4): -3.390455
• Log P: -0.19126679
• Molar Refractivity: 63.1348 cm^3
• Polarizability: 24.048779 Å^3
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217°C(dec); 215-217(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false