chempirical

Methyl 2-(phenylsulfonyl)acetate

C9H10O4SCAS 34097-60-4214.24 g/mol

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EsterSulfone

Properties

Molecular formula
C9H10O4S
Molar mass
214.24 g/mol
Exact mass
214.0300 Da
Density
1.3437 g/mL (at 20 °C)
Melting point
35 °C
Boiling point
130–135 °C (at 0.75 Torr)
logP
0.63Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
34097-60-4
SMILES
COC(=O)CS(=O)(=O)c1ccccc1
InChIKey
NLEAIFBNKPYTGN-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Acetic acid, 2-(phenylsulfonyl)-, methyl ester
  • Acetic acid, (phenylsulfonyl)-, methyl ester
  • (Methoxycarbonyl)methyl phenyl sulfone
  • Methyl (phenylsulfonyl)acetate
  • (Phenylsulfonyl)acetic acid methyl ester

Work with Methyl 2-(phenylsulfonyl)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

Ethyl phenylsulfonylacetate7605-30-367 % similar 1-Phenyl-2-(phenylsulfonyl)ethanone3406-03-953 % similar Methyl phenylacetate101-41-751 % similar Methyl 3-phenylpropionate103-25-350 % similar Methyl 2-phenoxyacetate2065-23-849 % similar Methyl 2-(phenylthio)acetate17277-58-647 % similar (Ethylsulfonyl)benzene599-70-247 % similar Bis(phenylsulfonyl)methane3406-02-847 % similar

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

Same formula

3-(Benzenesulfonyl)propanoic acid10154-71-9 2-[(4-Methylphenyl)sulfonyl]acetic acid3937-96-0 4-(Methylsulfonyl)phenylacetic acid90536-66-6

Elsewhere

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