Methyl 5-(ethylsulphonyl)-o-anisate

C₁₁H₁₄O₅SCAS 62140-67-4258.29 g/mol

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Ester Ether Sulfone

Properties

Molecular formula: C₁₁H₁₄O₅S
Molar mass: 258.29 g/mol
Exact mass: 258.0562 Da
logP: 1.28Crippen estimate
Polar surface area: 69.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

62140-67-4

SMILES

CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1

InChIKey

UUARTHQJSZTOEM-UHFFFAOYSA-N

InChI

InChI=1S/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3

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Names and synonyms

2 names

Methyl 5-(ethylsulfonyl)-2-methoxybenzoate
Benzoic acid, 5-(ethylsulfonyl)-2-methoxy-, methyl ester

Work with Methyl 5-(ethylsulphonyl)-o-anisate

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

5-(Ethylsulfonyl)-2-methoxybenzoic acid4840-63-569 % similar Methyl 2-methoxy-5-(methylsulfonyl)benzoate63484-12-866 % similar Methyl 2-methoxy-5-sulfamoylbenzoate33045-52-264 % similar Methyl 4-amino-5-ethylsulfonyl-2-methoxybenzoate80036-89-163 % similar Methyl 5-chloro-2-methoxybenzoate33924-48-053 % similar Ethyl 2-methoxy-5-sulfonamidobenzoate33045-53-353 % similar Methyl 5-formyl-2-methoxybenzoate78515-16-951 % similar Methyl 2-methoxybenzoate606-45-149 % similar

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

Elsewhere

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