4-(N,N-Dimethylsulphonamido)benzeneboronic acid

C₈H₁₂BNO₄SCAS 486422-59-7229.06 g/mol

Open in Covalent MOL file

Boronic acid Sulfonamide

Properties

Molecular formula: C₈H₁₂BNO₄S
Molar mass: 229.06 g/mol
Exact mass: 229.0580 Da
logP: -1.38Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

486422-59-7

SMILES

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

InChIKey

VVUGXBSXXJTVDS-UHFFFAOYSA-N

InChI

InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3

Weigh it out

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

Work with 4-(N,N-Dimethylsulphonamido)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

4-(Methylsulfonyl)phenylboronic acid149104-88-155 % similar 4-Amino-N,N-dimethylbenzenesulfonamide1709-59-755 % similar 4-Bromo-N,N-dimethylbenzenesulfonamide707-60-855 % similar 4-(Ethylsulphonyl)benzeneboronic acid352530-24-650 % similar 4-(Aminosulfonyl)phenylboronic acid613660-87-050 % similar B-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid850567-98-550 % similar 4-(Dimethylamino)phenylboronic acid28611-39-445 % similar 4-Amino-3-hydroxy-N,N-dimethylbenzenesulfonamide41608-75-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(N,N-Dimethylsulphamoyl)benzeneboronic acid178432-25-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook