sodium 2-sulfanyl-1H-1,3-benzodiazole-5-sulfonate dihydrate

• ChemBase ID: 146692
• Molecular Formular: C7H9N2NaO5S2
• Molecular Mass: 288.27653
• Monoisotopic Mass: 287.98505768
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])nc([nH]2)S.O.O.[Na+]
• Canonical SMILES: Sc1[nH]c2c(n1)cc(cc2)S(=O)(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/C7H6N2O3S2.Na.2H2O/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;;;/h1-3H,(H2,8,9,13)(H,10,11,12);;2*1H2/q;+1;;/p-1
• InChIKey: OIYOMRFNKQEDEH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-sulfanyl-1H-1,3-benzodiazole-5-sulfonate dihydrate
• IUPAC Traditional name: sodium 2-sulfanyl-1H-1,3-benzodiazole-5-sulfonate dihydrate
• Synonyms: 2-Mercapto-5-benzimidazolesulfonic acid sodium salt dihydrate; 2-巯基苯并咪唑-5-磺酸 钠盐 二水合物

Database IDs

• CAS Number: 207511-11-3
• EC Number: 258-862-0
• MDL Number: MFCD00192260
• PubChem SID: 24864044; 162240884
• PubChem CID: 23676756

CALCULATED PROPERTIES

• Acid pKa: -3.3662825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1669711
• LogD (pH = 7.4): -1.4191649
• Log P: -1.3863406
• Molar Refractivity: 51.9524 cm^3
• Polarizability: 22.227524 Å^3
• Polar Surface Area: 85.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

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: 98%
• Empirical Formula (Hill Notation): C7H5N2NaO3S2 · 2H2O

DETAILS

Sigma Aldrich - 385700

Packaging
5, 25 g in glass bottle