Methyl phenylsulfonyl acetate

C₉H₁₀O₄SCAS 34097-60-4214.24 g/mol

Open in Covalent MOL file

Ester Sulfone

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 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

6 names

Methyl 2-(phenylsulfonyl)acetate
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 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 Phenylsulfonylacetone5000-44-257 % similar 2-(Benzenesulfonyl)acetamide35008-50-554 % similar 1-Phenyl-2-(phenylsulphonyl)ethan-1-one3406-03-953 % similar (Phenylsulfonyl)acetic acid3959-23-753 % similar Methyl phenylacetate101-41-751 % similar Methyl 3-phenylpropionate103-25-350 % similar Methyl 2-phenoxyacetate2065-23-849 % similar

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

Same formula

3-(Benzenesulfonyl)propanoic acid10154-71-9 (4-Tolylsulphonyl)acetic acid3937-96-0 4-(Methylsulfonyl)phenylacetic acid90536-66-6

Elsewhere

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