4-(Methylsulfonyl)phenylboronic acid

C7H9BO4SCAS 149104-88-1200.01 g/mol

Open in Covalent MOL file
BSOOHOHO
Boronic acidSulfone

Properties

Molecular formula
C7H9BO4S
Molar mass
200.01 g/mol
Exact mass
200.0315 Da
logP
-1.23Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 12 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
149104-88-1
SMILES
B(C1=CC=C(C=C1)S(=O)(=O)C)(O)O
InChIKey
VDUKDQTYMWUSAC-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO4S/c1-13(11,12)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-(Methanesulfonyl)phenylboronic acid

Work with 4-(Methylsulfonyl)phenylboronic 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)phenol14763-60-155 % similar 4-(Aminosulfonyl)phenylboronic acid613660-87-055 % similar 4-(Ethylsulphonyl)benzeneboronic acid352530-24-655 % similar 4-(N,N-Dimethylsulphonamido)benzeneboronic acid486422-59-755 % similar B-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid850567-98-555 % similar 2-Fluoro-4-methylsulfonylphenylboronic acid957060-85-453 % similar Methyl p-tolyl sulfone3185-99-752 % similar p-Tolyl methyl sulfone59203-01-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Methanesulfonyl)phenylboronic acid330804-03-0 3-(Methylsulfonyl)phenylboronic acid373384-18-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook