4-Pyridineethanesulfonic acid

C₇H₉NO₃SCAS 53054-76-5187.21 g/mol

Open in Covalent MOL file

Sulfonic acid

Properties

Molecular formula: C₇H₉NO₃S
Molar mass: 187.21 g/mol
Exact mass: 187.0303 Da
logP: 0.51Crippen estimate
Polar surface area: 67.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage11.4% of notifiers
H315 Causes skin irritation88.6% of notifiers
H319 Causes serious eye irritation88.6% of notifiers
H335 May cause respiratory irritation88.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

53054-76-5

SMILES

O=S(=O)(O)CCc1ccncc1

InChIKey

RGIIAYDCZSXHGL-UHFFFAOYSA-N

InChI

InChI=1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)

Weigh it out

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

Names and synonyms

8 names

2-(4-Pyridyl)ethanesulfonic acid
4-Pyridylethylsulfonic acid
4-(2-Sulfoethyl)pyridine
γ-(2-Sulfoethyl)pyridine
NSC 87853
2-Pyridin-1-ium-4-ylethanesulfonate
2-(Pyridin-4-yl)-ethanesulfonic acid
2-(Pyridin-4-yl)ethane-1-sulfonic acid

Work with 4-Pyridineethanesulfonic 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

1,2-Bis(4-pyridyl)ethane4916-57-848 % similar 4-Pyridineethanol5344-27-445 % similar 1,3-Bis(4′-pyridyl)propane17252-51-644 % similar Ethanedisulfonic acid110-04-344 % similar 4-Pyridinepropanol2629-72-342 % similar 4-Pyridinesulphonic acid5402-20-042 % similar 4-Pyridinemethanol586-95-841 % similar 1,3-Propanedisulfonic acid21668-77-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxybenzenesulfonamide1129-26-6 5-Amino-2-methylbenzenesulfonic acid118-88-7 3-Amino-4-methylbenzenesulfonic acid618-03-1 2-Pyridineethanesulfonic acid68922-18-9 (4-Hydroxy-thiazol-2-yl)acetic acid ethyl ester79878-57-2 2-Amino-5-methylbenzenesulfonic acid88-44-8 2-Amino-4-(methylsulfonyl)phenol98-30-6 4-Amino-3-methylbenzenesulfonic acid98-33-9

Elsewhere

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