1-(4-nitrophenyl)ethane-1-sulfonamide

• ChemBase ID: 797066
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: C(S(=O)(=O)N)(c1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C(S(=O)(=O)N)C
• InChI: InChI=1S/C8H10N2O4S/c1-6(15(9,13)14)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3,(H2,9,13,14)
• InChIKey: QKSSRFRRJOEJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)ethane-1-sulfonamide
• IUPAC Traditional name: 1-(4-nitrophenyl)ethanesulfonamide
• Synonyms: Methyl-1-(4-nitrophenyl)MethanesulfonaMide

Database IDs

• CAS Number: 85952-29-0

CALCULATED PROPERTIES

• Acid pKa: 10.734247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.850159
• LogD (pH = 7.4): 0.8499831
• Log P: 0.85016125
• Molar Refractivity: 53.6664 cm^3
• Polarizability: 21.300644 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%