2-nitro-4-(pyrrolidine-1-sulfonyl)phenol

• ChemBase ID: 231092
• Molecular Formular: C10H12N2O5S
• Molecular Mass: 272.27768
• Monoisotopic Mass: 272.04669249
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)O)N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H12N2O5S/c13-10-4-3-8(7-9(10)12(14)15)18(16,17)11-5-1-2-6-11/h3-4,7,13H,1-2,5-6H2
• InChIKey: DOTJUZDQFHQQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(pyrrolidine-1-sulfonyl)phenol
• IUPAC Traditional name: 2-nitro-4-(pyrrolidine-1-sulfonyl)phenol
• Synonyms: 2-Nitro-4-(pyrrolidine-1-sulfonyl)-phenol

Database IDs

• MDL Number: MFCD03956512
• PubChem SID: 164287002
• PubChem CID: 3749282

CALCULATED PROPERTIES

• Acid pKa: 5.291739
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.659076
• LogD (pH = 7.4): -0.6569002
• Log P: 1.068845
• Molar Refractivity: 64.8559 cm^3
• Polarizability: 24.879976 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%