B-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid

C₉H₁₃BO₄SCAS 850567-98-5228.07 g/mol

Open in Covalent MOL file

Boronic acid Sulfone

Properties

Molecular formula: C₉H₁₃BO₄S
Molar mass: 228.07 g/mol
Exact mass: 228.0628 Da
logP: -0.45Crippen 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 2 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

850567-98-5

SMILES

CC(C)S(=O)(=O)c1ccc(B(O)O)cc1

InChIKey

IGJLXIUSOMMUIV-UHFFFAOYSA-N

InChI

InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3

Weigh it out

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

Names and synonyms

6 names

Boronic acid, B-[4-[(1-methylethyl)sulfonyl]phenyl]-
Boronic acid, [4-[(1-methylethyl)sulfonyl]phenyl]-
4-(Isopropylsulfonyl)phenylboronic acid
[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid
[4-(Propane-2-sulfonyl)phenyl]boronic acid
4-(Isopropylsulphonyl)benzeneboronic acid

Work with B-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic 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

4-(Methylsulfonyl)phenylboronic acid149104-88-155 % similar 4-(Ethylsulphonyl)benzeneboronic acid352530-24-650 % similar 4-(N,N-Dimethylsulphonamido)benzeneboronic acid486422-59-750 % similar 4-(Aminosulfonyl)phenylboronic acid613660-87-050 % similar 4-Isopropylphenylboronic acid16152-51-545 % similar 1,4-Benzenediboronic acid4612-26-444 % similar (4-Methanesulfonamidophenyl)boronic acid380430-57-942 % similar (4-Isobutylphenyl)boronic acid153624-38-542 % similar

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

Elsewhere

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