Ethyl (methylsulfonyl)acetate

C5H10O4SCAS 4455-15-6166.19 g/mol

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EsterSulfone

Properties

Molecular formula
C5H10O4S
Molar mass
166.19 g/mol
Exact mass
166.0300 Da
Boiling point
122 °C (at 0.8 Torr)
logP
-0.41Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 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
4455-15-6
SMILES
CCOC(=O)CS(C)(=O)=O
InChIKey
OCCWQCYBCZADCE-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3

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Names and synonyms

7 names
  • Acetic acid, 2-(methylsulfonyl)-, ethyl ester
  • Acetic acid, (methylsulfonyl)-, ethyl ester
  • (Methylsulfonyl)acetic acid ethyl ester
  • Ethyl 2-methylsulfonylacetate
  • Ethyl methanesulfonylacetate
  • NSC 227886
  • Ethyl 2-(methanesulfonyl)acetate

Work with Ethyl (methylsulfonyl)acetate

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

Methanesulfonylacetic acid methyl ester62020-09-159 % similar Ethyl (chlorosulfonyl)acetate55896-93-058 % similar Diethyl malonate105-53-352 % similar Diethyl succinate123-25-152 % similar Ethyl propionate105-37-350 % similar Diethyl glutarate818-38-250 % similar Ethyl phenylsulfonylacetate7605-30-349 % similar Diethyl adipate141-28-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Glyceryl monothioglycolate30618-84-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook