2-(4-nitrophenyl)ethane-1-sulfonamide

• ChemBase ID: 238949
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(N)CCc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CCS(=O)(=O)N
• InChI: InChI=1S/C8H10N2O4S/c9-15(13,14)6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2,(H2,9,13,14)
• InChIKey: UFKZHNIFLPRVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)ethane-1-sulfonamide
• IUPAC Traditional name: 2-(4-nitrophenyl)ethanesulfonamide
• Synonyms: 2-(4-nitrophenyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD12190408
• PubChem SID: 164294859
• PubChem CID: 11075212

CALCULATED PROPERTIES

• Acid pKa: 11.258124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5700576
• LogD (pH = 7.4): 0.5700049
• Log P: 0.5700582
• Molar Refractivity: 54.883 cm^3
• Polarizability: 21.30348 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.346

Product Information

• Purity: 95%