4-Fluorobenzenesulfonamide

C₆H₆FNO₂SCAS 402-46-0175.18 g/mol

Open in Covalent MOL file

Aryl halide Sulfonamide

Properties

Molecular formula: C₆H₆FNO₂S
Molar mass: 175.18 g/mol
Exact mass: 175.0103 Da
Melting point: 125–126 °C
logP: 0.47Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed90.7% of notifiers
H311 Toxic in contact with skin90.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled88.4% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

402-46-0

SMILES

NS(=O)(=O)c1ccc(F)cc1

InChIKey

LFLSATHZMYYIAQ-UHFFFAOYSA-N

InChI

InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

Weigh it out

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

Names and synonyms

3 names

Benzenesulfonamide, 4-fluoro-
Benzenesulfonamide, p-fluoro-
p-Fluorobenzenesulfonamide

Work with 4-Fluorobenzenesulfonamide

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

Carbonic anhydrase ix/xii inhibitor ii(U-104)178606-66-166 % similar 3,5-Difluorobenzenesulfonamide140480-89-362 % similar Sulfanilamide63-74-158 % similar 4,4′-Difluorodiphenyl sulfone383-29-956 % similar Benzenesulfonamide98-10-256 % similar 4-Hydroxybenzenesulfonamide1576-43-856 % similar P-Toluenesulfonamide70-55-356 % similar 4-Bromobenzenesulfonamide701-34-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fluoromethyl 2-pyridyl sulfone1365765-53-2 3-Fluorobenzenesulfonamide1524-40-9 2-Fluorobenzenesulfonamide30058-40-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook