2-methanesulfonyl-4-nitroaniline

• ChemBase ID: 796780
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)C)N
• InChI: InChI=1S/C7H8N2O4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3
• InChIKey: KIMXIMWZIRTKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-4-nitroaniline
• IUPAC Traditional name: 2-methanesulfonyl-4-nitroaniline
• Synonyms: 2-(Methylsulfonyl)-4-nitroaniline

Database IDs

• CAS Number: 96-74-2

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.075387426
• Log P: -0.0753874
• Molar Refractivity: 51.0825 cm^3
• Polarizability: 19.459124 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.798331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0753874

PROPERTIES

Product Information

• Purity: 97%