sodium 2-sulfanyl-1H-1,3-benzodiazole-5-sulfonic acid dihydrate

• ChemBase ID: 798305
• Molecular Formular: C7H10N2NaO5S2+
• Molecular Mass: 289.28447
• Monoisotopic Mass: 288.99288271
• SMILES: [Na+].O.O.c12[nH]c(nc1cc(cc2)S(=O)(=O)O)S
• 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
• InChIKey: OIYOMRFNKQEDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-sulfanyl-1H-1,3-benzodiazole-5-sulfonic acid dihydrate
• IUPAC Traditional name: sodium 2-sulfanyl-1H-1,3-benzodiazole-5-sulfonic acid dihydrate
• Synonyms: 2-mercapto-5-benzimidazolesulfonic acid sodium salt dihydrate

Database IDs

• CAS Number: 53918-03-9

CALCULATED PROPERTIES

• Acid pKa: -3.3662825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1669711
• LogD (pH = 7.4): -1.4191649
• Log P: -1.3863406
• Molar Refractivity: 53.0741 cm^3
• Polarizability: 22.324678 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%