4-(Aminosulfonyl)phenylboronic acid

C₆H₈BNO₄SCAS 613660-87-0201.00 g/mol

Open in Covalent MOL file

Boronic acid Sulfonamide

Properties

Molecular formula: C₆H₈BNO₄S
Molar mass: 201.00 g/mol
Exact mass: 201.0267 Da
logP: -1.99Crippen estimate
Polar surface area: 100.6 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed95% of notifiers
H312 Harmful in contact with skin95% of notifiers
H332 Harmful if inhaled95% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

613660-87-0

SMILES

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

InChIKey

AKSXQPCIAOIJGP-UHFFFAOYSA-N

InChI

InChI=1S/C6H8BNO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,(H2,8,11,12)

Weigh it out

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

Names and synonyms

1 names

4-(Aminosulphonyl)benzeneboronic acid

Work with 4-(Aminosulfonyl)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-Hydroxybenzenesulfonamide1576-43-855 % similar 4-(Methylsulfonyl)phenylboronic acid149104-88-155 % similar Sulfanilamide63-74-152 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide214360-51-750 % similar 4-(Ethylsulphonyl)benzeneboronic acid352530-24-650 % similar 4-Fluorobenzenesulfonamide402-46-050 % similar 1,4-Benzenediboronic acid4612-26-450 % similar 4-(N,N-Dimethylsulphonamido)benzeneboronic acid486422-59-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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