4-(Methanesulfinyl)benzeneboronic acid

C₇H₉BO₃SCAS 166386-48-7184.02 g/mol

Open in Covalent MOL file

Boronic acid Sulfoxide

Properties

Molecular formula: C₇H₉BO₃S
Molar mass: 184.02 g/mol
Exact mass: 184.0365 Da
logP: -0.90Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

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

Aggregated from 4 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

166386-48-7

SMILES

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

InChIKey

YOTGALZTDVXUKZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H9BO3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3

Weigh it out

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

Names and synonyms

1 names

(4-(Methylsulfinyl)phenyl)boronic acid

Work with 4-(Methanesulfinyl)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

Methyl phenyl sulfoxide1193-82-450 % similar 1,4-Benzenediboronic acid4612-26-450 % similar Tolylboronic acid5720-05-845 % similar 4,4'-Biphenyldiboronic acid4151-80-844 % similar 4-Hydroxyphenylboronic acid71597-85-841 % similar 4-(Methylsulfonyl)phenylboronic acid149104-88-141 % similar 4-Acetylphenylboronic acid149104-90-541 % similar 4-tert-Butylphenylboronic acid123324-71-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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