1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, sodium salt, hydrate (1:1:2)

C₇H₉N₂NaO₅S₂CAS 207511-11-3288.27 g/mol

Open in Covalent MOL file

Sulfonic acid Thiol

Properties

Molecular formula: C₇H₉N₂NaO₅S₂
Molar mass: 288.27 g/mol
Exact mass: 287.9851 Da
logP: -0.93Crippen estimate
Polar surface area: 146.1 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 1

Identifiers

CAS number

207511-11-3

SMILES

[O-]S(=O)(=O)c1ccc2nc(S)[nH]c2c1.O.O.[Na+]

InChIKey

IQEGYAWQFBUZJI-UHFFFAOYSA-N

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

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Names and synonyms

1 names

1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, monosodium salt, dihydrate

Work with 1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, sodium salt, hydrate (1:1:2)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Mercapto-5-nitrobenzimidazole6325-91-345 % similar 5-Chloro-2-mercaptobenzimidazole25369-78-244 % similar 2-Mercapto-5-methylbenzimidazole27231-36-344 % similar 5-Amino-2-mercaptobenzimidazole2818-66-844 % similar Disodium 2,6-naphthalenedisulfonate1655-45-443 % similar Sodium P-phenolsulfonate dihydrate10580-19-542 % similar Disodium 2,7-naphthalenedisulfonate1655-35-242 % similar 2-Mercapto-5-methoxybenzimidazole37052-78-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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