N,N-diethyl-4-hydroxy-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 231088
• Molecular Formular: C10H14N2O5S
• Molecular Mass: 274.29356
• Monoisotopic Mass: 274.06234256
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])O)CC
• InChI: InChI=1S/C10H14N2O5S/c1-3-11(4-2)18(16,17)8-5-6-10(13)9(7-8)12(14)15/h5-7,13H,3-4H2,1-2H3
• InChIKey: PUXUOVTULZWEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-hydroxy-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-4-hydroxy-3-nitrobenzenesulfonamide
• Synonyms: N,N-Diethyl-4-hydroxy-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03956515
• PubChem SID: 164286998
• PubChem CID: 3749217

CALCULATED PROPERTIES

• Acid pKa: 5.292104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96711284
• LogD (pH = 7.4): -0.34894955
• Log P: 1.3766634
• Molar Refractivity: 66.8121 cm^3
• Polarizability: 25.582254 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%