Ammonium 8-anilinonaphthalene-1-sulfonate

C₁₆H₁₆N₂O₃SCAS 28836-03-5316.38 g/mol

Open in Covalent MOL file

Secondary amine Sulfonic acid

Properties

Molecular formula: C₁₆H₁₆N₂O₃S
Molar mass: 316.38 g/mol
Exact mass: 316.0882 Da
logP: 3.99Crippen estimate
Polar surface area: 101.4 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

28836-03-5

SMILES

N.O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12

InChIKey

IPBNQYLKHUNLQE-UHFFFAOYSA-N

InChI

InChI=1S/C16H13NO3S.H3N/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h1-11,17H,(H,18,19,20);1H3

Weigh it out

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

Names and synonyms

6 names

1-Naphthalenesulfonic acid, 8-(phenylamino)-, ammonium salt (1:1)
1-Naphthalenesulfonic acid, 8-anilino-, monoammonium salt
1-Naphthalenesulfonic acid, 8-(phenylamino)-, monoammonium salt
Ammonium 1-anilinonaphthalene-8-sulfonate
1-Anilino-8-naphthalenesulfonate ammonium salt
8-Anilinonaphthalene-1-sulfonic acid ammonium salt

Work with Ammonium 8-anilinonaphthalene-1-sulfonate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

8-Anilinonaphthalene-1-sulfonic acid82-76-8Free acid 8-Anilino-1-naphthalenesulfonate magnesium salt18108-68-4Salt

Similar compounds

1-Naphthol-8-sulfonic acid117-22-650 % similar 5-Amino-2-(phenylamino)benzenesulfonic acid91-30-549 % similar Peri acid82-75-749 % similar Naphthalene-1-sulfonic acid85-47-246 % similar 8-Hydroxy-1,6-naphthalenedisulfonic acid117-43-142 % similar N-Phenylnaphthalen-1-amine90-30-241 % similar 8-Amino-1,6-naphthalenedisulfonic acid129-91-941 % similar Ammonium o-carboxybenzenesulfonate6939-89-540 % similar

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

Same formula

Febuxostat144060-53-7

Elsewhere

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