1H-Benzotriazole-4-sulfonic acid

C₆H₅N₃O₃SCAS 26725-50-8199.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₅N₃O₃S
Molar mass: 199.18 g/mol
Exact mass: 199.0052 Da
logP: 0.20Crippen estimate
Polar surface area: 95.9 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed90.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

26725-50-8

SMILES

C1=CC2=NNN=C2C(=C1)S(=O)(=O)O

InChIKey

WVKWKEWFTVEVCF-UHFFFAOYSA-N

InChI

InChI=1S/C6H5N3O3S/c10-13(11,12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)(H,10,11,12)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Benzotriazole-4-sulfonic acid

Work with 1H-Benzotriazole-4-sulfonic acid

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

8-Quinolinesulfonic acid85-48-350 % similar Armstrong's acid81-04-948 % similar Naphthalene-1,5-disulfonic acid tetrahydrate211366-30-244 % similar Naphthalene-1-sulfonic acid85-47-243 % similar L Acid117-59-941 % similar Xylenesulfonic acid25321-41-941 % similar 2-Iodobenzenesulfonic acid63059-25-641 % similar Orthanilic acid88-21-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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