chempirical

4-(Ethylsulphonyl)benzeneboronic acid

C8H11BO4SCAS 352530-24-6214.04 g/mol

Open in Covalent MOL file
BSOOHOHO
Boronic acidSulfone

Properties

Molecular formula
C8H11BO4S
Molar mass
214.04 g/mol
Exact mass
214.0471 Da
logP
-0.84Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 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
352530-24-6
SMILES
B(C1=CC=C(C=C1)S(=O)(=O)CC)(O)O
InChIKey
CVBNDDGEVPNUNA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11BO4S/c1-2-14(12,13)8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3

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Names and synonyms

1 names
  • 4-(Ethylsulfonyl)phenylboronic acid

Work with 4-(Ethylsulphonyl)benzeneboronic acid

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

(Ethylsulfonyl)benzene599-70-255 % similar 4-(Methylsulfonyl)phenylboronic acid149104-88-155 % similar 4-(N,N-Dimethylsulphonamido)benzeneboronic acid486422-59-750 % similar 4-(Aminosulfonyl)phenylboronic acid613660-87-050 % similar B-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid850567-98-550 % similar (4-Ethylphenyl)boronic acid63139-21-945 % similar 1,4-Benzenediboronic acid4612-26-444 % similar (4-Propylphenyl)boronic acid134150-01-944 % similar

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

Same formula

3-Ethylsulfonylphenylboronic acid845870-47-5

Elsewhere

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