4-(morpholine-4-sulfonyl)-2-nitrophenol

• ChemBase ID: 231090
• Molecular Formular: C10H12N2O6S
• Molecular Mass: 288.27708
• Monoisotopic Mass: 288.04160711
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)O)N1CCOCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H12N2O6S/c13-10-2-1-8(7-9(10)12(14)15)19(16,17)11-3-5-18-6-4-11/h1-2,7,13H,3-6H2
• InChIKey: DODZJWILLKAOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-sulfonyl)-2-nitrophenol
• IUPAC Traditional name: 4-(morpholine-4-sulfonyl)-2-nitrophenol
• Synonyms: 4-(Morpholine-4-sulfonyl)-2-nitro-phenol

Database IDs

• MDL Number: MFCD03956516
• PubChem SID: 164287000
• PubChem CID: 3749218

CALCULATED PROPERTIES

• Acid pKa: 5.2886925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.032951985
• LogD (pH = 7.4): -1.2822989
• Log P: 0.44454715
• Molar Refractivity: 66.3894 cm^3
• Polarizability: 25.642082 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.18

Product Information

• Purity: 95%