4-methanesulfonyl-2-nitroaniline

• ChemBase ID: 12294
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: Nc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)S(=O)(=O)C
• InChI: InChI=1S/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
• InChIKey: NDZFWKZHVAUUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-nitroaniline
• IUPAC Traditional name: 4-methanesulfonyl-2-nitroaniline
• Synonyms: 4-(Methylsulfonyl)-2-nitroaniline; 2-Amino-5-(methylsulphonyl)nitrobenzene; 4-Amino-3-nitrophenyl methyl sulphone; 4-(Methylsulphonyl)-2-nitroaniline

Database IDs

• CAS Number: 21731-56-6
• MDL Number: MFCD00718367
• PubChem SID: 160975601
• PubChem CID: 89024

CALCULATED PROPERTIES

• Acid pKa: 14.100146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5746126
• LogD (pH = 7.4): 0.5746125
• Log P: 0.5746126
• Molar Refractivity: 52.0867 cm^3
• Polarizability: 19.459558 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• TSCA Listed: false