4-methanesulfonyl-N-methyl-2-nitroaniline

• ChemBase ID: 12302
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: N(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])C
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C8H10N2O4S/c1-9-7-4-3-6(15(2,13)14)5-8(7)10(11)12/h3-5,9H,1-2H3
• InChIKey: SGWXKSCZDKMSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-methyl-2-nitroaniline
• IUPAC Traditional name: 4-methanesulfonyl-N-methyl-2-nitroaniline
• Synonyms: N-Methyl-N-[4-(methylsulfonyl)-2-nitrophenyl]amine; N-Methyl-N-[4-(methylsulphonyl)-2-nitrophenyl]amine

Database IDs

• CAS Number: 30388-44-4
• MDL Number: MFCD01016949
• PubChem SID: 160975609
• PubChem CID: 121690

CALCULATED PROPERTIES

• Acid pKa: 14.232303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87631667
• LogD (pH = 7.4): 0.8763166
• Log P: 0.87631667
• Molar Refractivity: 57.5801 cm^3
• Polarizability: 21.275703 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false