Methanesulfonylacetic acid methyl ester

C₄H₈O₄SCAS 62020-09-1152.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₈O₄S
Molar mass: 152.16 g/mol
Exact mass: 152.0143 Da
logP: -0.80Crippen estimate
Polar surface area: 60.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

62020-09-1

SMILES

COC(=O)CS(=O)(=O)C

InChIKey

RQKDASVRZONLNQ-UHFFFAOYSA-N

InChI

InChI=1S/C4H8O4S/c1-8-4(5)3-9(2,6)7/h3H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

Methyl methanesulfonylacetate

Work with Methanesulfonylacetic acid methyl ester

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

Ethyl (methylsulfonyl)acetate4455-15-659 % similar Dimethyl succinate106-65-048 % similar Dimethyl malonate108-59-848 % similar 1-(Methylsulfonyl)-2-propanone5000-46-446 % similar Dimethyl glutarate1119-40-046 % similar Methyl phenylsulfonyl acetate34097-60-446 % similar (Methylsulfonyl)acetic acid2516-97-445 % similar Methyl propionate554-12-144 % similar

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

Same formula

3-(Methylsulfonyl)propanoic acid645-83-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook