dipotassium 4-nitro-2-(sulfonatooxy)benzen-1-olate hydrate

• ChemBase ID: 151529
• Molecular Formular: C6H5K2NO8S
• Molecular Mass: 329.3674
• Monoisotopic Mass: 328.90100049
• SMILES: c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)[O-])[O-].O.[K+].[K+]
• Canonical SMILES: [O-]c1ccc(cc1OS(=O)(=O)[O-])[N+](=O)[O-].O.[K+].[K+]
• InChI: InChI=1S/C6H5NO7S.2K.H2O/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;;/h1-3,8H,(H,11,12,13);;;1H2/q;2*+1;/p-2
• InChIKey: HLDXEHWLUMQPPO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 4-nitro-2-(sulfonatooxy)benzen-1-olate hydrate
• IUPAC Traditional name: dipotassium 4-nitro-2-(sulfonatooxy)benzenolate hydrate
• Synonyms: 2-Hydroxy-5-nitrophenyl sulfate dipotassium salt; 4-Nitrocatechol sulfate dipotassium salt hydrate; 4-Nitrocatechol sulfate dipotassium salt monohydrate; 2-羟基-5-硝基苯硫酸盐 二钾盐; 4-硝基儿茶酚硫酸盐 二钾盐 水合物

Database IDs

• CAS Number: 14528-64-4; 312693-76-8
• EC Number: 238-550-0
• MDL Number: MFCD00149509
• Beilstein Number: 3805018
• PubChem SID: 162245682
• PubChem CID: 45052178

CALCULATED PROPERTIES

• Acid pKa: -3.001355
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8978543
• LogD (pH = 7.4): -1.0446646
• Log P: 1.480786
• Molar Refractivity: 56.7649 cm^3
• Polarizability: 18.150858 Å^3
• Polar Surface Area: 135.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 97%
• Linear Formula: O2NC6H3(OK)OSO3K · xH2O
• Empirical Formula (Hill Notation): C6H3K2NO7S · H2O

DETAILS

Sigma Aldrich - 856509

Packaging
500 mg in glass bottle

Sigma Aldrich - 56020

Other Notes
Substrate for the colorimetric determination of arylsulfatases A and B1,2; and detection of arylsulfatase A on polyacrylamide slab gels3