4-Ethylbenzenesulfonic acid

C₈H₁₀O₃SCAS 98-69-1186.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₀O₃S
Molar mass: 186.22 g/mol
Exact mass: 186.0351 Da
logP: 1.50Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
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

98-69-1

SMILES

CCc1ccc(S(=O)(=O)O)cc1

InChIKey

BRIXOPDYGQCZFO-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

Weigh it out

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

Names and synonyms

4 names

p-Ethylbenzenesulfonic acid
4-Ethylphenylsulfonic acid
Benzenesulfonic acid, 4-ethyl-
Benzenesulfonic acid, p-ethyl-

Work with 4-Ethylbenzenesulfonic 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

(1,1'-Biphenyl)-4,4'-disulfonic acid5314-37-456 % similar p-Toluenesulfonic acid104-15-455 % similar 4-Ethylbenzenesulfonamide138-38-555 % similar 4-Ethylbenzene-1-sulfonyl chloride16712-69-955 % similar 4-Hydroxybenzenesulfonic acid98-67-952 % similar 4-[(Ethylphenylamino)methyl]benzenesulfonic acid92-60-451 % similar 1,4-Diethylbenzene105-05-550 % similar Sulfanilic acid121-57-350 % similar

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

Same formula

Methyl (2-furfurylthio)acetate108499-33-8 Xylenesulfonic acid25321-41-9 Methyl toluenesulfonate28804-47-9 Ethyl benzenesulfonate515-46-8 2,5-Dimethylbenzenesulfonic acid609-54-1 Methyl p-toluenesulfonate80-48-8 2,4-Dimethylbenzenesulfonic acid88-61-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook