N,N-diethyl-2-hydroxy-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 252705
• Molecular Formular: C10H14N2O5S
• Molecular Mass: 274.29356
• Monoisotopic Mass: 274.06234256
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1O)[N+](=O)[O-])CC
• InChI: InChI=1S/C10H14N2O5S/c1-3-11(4-2)18(16,17)10-7-8(12(14)15)5-6-9(10)13/h5-7,13H,3-4H2,1-2H3
• InChIKey: HYITYPXZLVFUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-hydroxy-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-2-hydroxy-5-nitrobenzenesulfonamide
• Synonyms: N,N-diethyl-2-hydroxy-5-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD07696840
• PubChem SID: 164308615
• PubChem CID: 9454196

CALCULATED PROPERTIES

• Acid pKa: 4.744699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5765813
• LogD (pH = 7.4): -0.5158336
• Log P: 1.3766634
• Molar Refractivity: 66.8121 cm^3
• Polarizability: 25.582033 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%