3-nitro-5-phenylmethanesulfonylaniline

• ChemBase ID: 34454
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: S(=O)(=O)(c1cc(cc(c1)N)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: Nc1cc(cc(c1)S(=O)(=O)Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O4S/c14-11-6-12(15(16)17)8-13(7-11)20(18,19)9-10-4-2-1-3-5-10/h1-8H,9,14H2
• InChIKey: DJLLPNLKTNURMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-phenylmethanesulfonylaniline
• IUPAC Traditional name: 3-nitro-5-phenylmethanesulfonylaniline
• Synonyms: 3-(Benzylsulfonyl)-5-nitroaniline

Database IDs

• MDL Number: MFCD12027074
• PubChem SID: 160997761
• PubChem CID: 25219480

CALCULATED PROPERTIES

• Acid pKa: 16.000551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8012714
• LogD (pH = 7.4): 1.8012749
• Log P: 1.8012749
• Molar Refractivity: 76.6163 cm^3
• Polarizability: 28.94099 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false