sodium 4-hydroxy-3-nitrobenzene-1-sulfonate

• ChemBase ID: 137139
• Molecular Formular: C6H4NNaO6S
• Molecular Mass: 241.15383
• Monoisotopic Mass: 240.96570213
• SMILES: c1cc(c(cc1S(=O)(=O)[O-])[N+](=O)[O-])O.[Na+]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H5NO6S.Na/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,11,12,13);/q;+1/p-1
• InChIKey: CKYLHMGDNIAAPE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxy-3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-hydroxy-3-nitrobenzenesulfonate
• Synonyms: 4-Hydroxy-3-nitrobenzenesulfonic acid sodium salt; 4-羟基-3-硝基苯磺酸 钠盐

Database IDs

• CAS Number: 6313-34-4
• MDL Number: MFCD00145291
• PubChem SID: 162231404
• PubChem CID: 12598197

CALCULATED PROPERTIES

• Acid pKa: -3.1226215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.749029
• LogD (pH = 7.4): -3.008607
• Log P: 0.7905714
• Molar Refractivity: 44.8644 cm^3
• Polarizability: 17.618446 Å^3
• Polar Surface Area: 123.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C6H4NNaO6S