3-nitro-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 813611
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: c1(cc(ccc1)[N+](=O)[O-])S(=O)(=O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H12N2O4S/c1-7(2)10-16(14,15)9-5-3-4-8(6-9)11(12)13/h3-7,10H,1-2H3
• InChIKey: YMQDOINNAIAMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-isopropyl-3-nitrobenzenesulfonamide
• Synonyms: N-ISOPROPYL 3-NITROBENZENESULFONAMIDE

Database IDs

• CAS Number: 28860-10-8

CALCULATED PROPERTIES

• Acid pKa: 9.442535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5162759
• LogD (pH = 7.4): 1.5128486
• Log P: 1.5163199
• Molar Refractivity: 58.6005 cm^3
• Polarizability: 23.09011 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%