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

• ChemBase ID: 85753
• Molecular Formular: C7H5N2NaO3S2
• Molecular Mass: 252.24597
• Monoisotopic Mass: 251.96392831
• SMILES: S(=O)(=O)(c1cc2c(cc1)[nH]c(n2)S)[O-].[Na+]
• Canonical SMILES: Sc1[nH]c2c(n1)cc(cc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H6N2O3S2.Na/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);/q;+1/p-1
• InChIKey: AMZPPWFHMNMIEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-sulfanyl-1H-1,3-benzodiazole-5-sulfonate
• IUPAC Traditional name: sodium 2-sulfanyl-1H-1,3-benzodiazole-5-sulfonate
• Synonyms: sodium 2-mercapto-1H-benzo[d]imidazole-5-sulphonate

Database IDs

• CAS Number: 53918-03-9
• MDL Number: MFCD00142935
• PubChem SID: 162072869
• PubChem CID: 3745949

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