4-hydroxy-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 253583
• Molecular Formular: C6H6N2O5S
• Molecular Mass: 218.18724
• Monoisotopic Mass: 217.9997423
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)O)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(=O)(=O)N
• InChI: InChI=1S/C6H6N2O5S/c7-14(12,13)4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,(H2,7,12,13)
• InChIKey: SXSOYEBKXCZKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-hydroxy-3-nitrobenzenesulfonamide
• Synonyms: 4-hydroxy-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00129906
• PubChem SID: 164309493
• PubChem CID: 90631

CALCULATED PROPERTIES

• Acid pKa: 5.3174133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1788683
• LogD (pH = 7.4): -1.5007485
• Log P: 0.21569546
• Molar Refractivity: 47.5215 cm^3
• Polarizability: 18.337685 Å^3
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.305

Product Information

• Purity: 95%