3-Ethylsulfonylphenylboronic acid

C₈H₁₁BO₄SCAS 845870-47-5214.04 g/mol

Open in Covalent MOL file

Boronic acid Sulfone

Properties

Molecular formula: C₈H₁₁BO₄S
Molar mass: 214.04 g/mol
Exact mass: 214.0471 Da
logP: -0.84Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

845870-47-5

SMILES

B(C1=CC(=CC=C1)S(=O)(=O)CC)(O)O

InChIKey

YGPHBSVMNUNGBH-UHFFFAOYSA-N

InChI

InChI=1S/C8H11BO4S/c1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3

Weigh it out

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

Work with 3-Ethylsulfonylphenylboronic 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

3-(Methylsulfonyl)phenylboronic acid373384-18-059 % similar (Ethylsulphonyl)benzene599-70-253 % similar 3-(Methylsulfonylamino)phenylboronic acid148355-75-348 % similar 3-Ethylphenylboronic acid90555-65-047 % similar 1,3-Benzenediboronic acid4612-28-647 % similar 3-Fluorophenylboronic acid768-35-444 % similar 3-Ethoxybenzeneboronic acid90555-66-144 % similar 3-Methylphenylboronic acid17933-03-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Ethylsulphonyl)benzeneboronic acid352530-24-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook