disodium nitroso(sulfonato)methanolate

• ChemBase ID: 133724
• Molecular Formular: CHNNa2O5S
• Molecular Mass: 185.06688
• Monoisotopic Mass: 184.9370817
• SMILES: C(N=O)([O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=NC(S(=O)(=O)[O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/CH2NO5S.2Na/c3-1(2-4)8(5,6)7;;/h1H,(H,5,6,7);;/q-1;2*+1/p-1
• InChIKey: ZZBYQAXYILXVOZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium nitroso(sulfonato)methanolate
• IUPAC Traditional name: disodium nitroso(sulfonato)methanolate
• Synonyms: Hydroxydiazenesulfonic acid 1-oxide disodium salt; Sulfo NONOate disodium salt

Database IDs

• MDL Number: MFCD01310974
• PubChem SID: 24899791; 162228001
• PubChem CID: 16219983

CALCULATED PROPERTIES

• Acid pKa: -2.227672
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7812572
• LogD (pH = 7.4): -2.7866528
• Log P: -0.4047911
• Molar Refractivity: 30.7018 cm^3
• Polarizability: 9.06912 Å^3
• Polar Surface Area: 109.69 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
• 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: -70°C

Product Information

• Shipped in: dry ice

DETAILS

Sigma Aldrich - S8432

Application
Does not release NO; useful as a negative control in NONOate research