4-Formyl-1-methylpyridinium benzenesulphonate

C₁₃H₁₃NO₄SCAS 82228-89-5279.31 g/mol

Open in Covalent MOL file

Aldehyde Sulfonic acid

Properties

Molecular formula: C₁₃H₁₃NO₄S
Molar mass: 279.31 g/mol
Exact mass: 279.0565 Da
logP: 0.91Crippen estimate
Polar surface area: 78.2 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

82228-89-5

SMILES

C[n+]1ccc(C=O)cc1.O=S(=O)([O-])c1ccccc1

InChIKey

HSVLGIFAXFDLMU-UHFFFAOYSA-M

InChI

InChI=1S/C7H8NO.C6H6O3S/c1-8-4-2-7(6-9)3-5-8;7-10(8,9)6-4-2-1-3-5-6/h2-6H,1H3;1-5H,(H,7,8,9)/q+1;/p-1

Weigh it out

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

Names and synonyms

2 names

Pyridinium, 4-formyl-1-methyl-, benzenesulfonate (1:1)
Pyridinium, 4-formyl-1-methyl-, benzenesulfonate

Work with 4-Formyl-1-methylpyridinium benzenesulphonate

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.

Benzenesulfonic acid98-11-3Free acid Sodium benzenesulfonate515-42-4Salt Amlodipine besylate111470-99-6Salt Bepotastine besilate190786-44-8Salt Cisatracurium besylate96946-42-8Salt Atracurium besylate64228-81-5Salt DS 5565 besylate1138245-21-2Salt R406841290-81-1Salt

Similar compounds

Calcium dodecylbenzenesulfonate26264-06-242 % similar Benzaldehyde100-52-740 % similar 2-Fluoro-1-methylpyridinium p-toluenesulfonate58086-67-239 % similar 2-Chloro-1-methylpyridinium 4-methylbenzenesulfonate (1:1)7403-46-539 % similar Sodium 2-formylbenzenesulfonate1008-72-639 % similar Sodium diphenylamine-4-sulfonate6152-67-639 % similar Barium diphenylamine-4-sulfonate6211-24-138 % similar Disodium m-benzenedisulfonate831-59-438 % similar

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

Elsewhere

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