3-(Trifluoromethyl)benzene-1-sulfonamide

C₇H₆F₃NO₂SCAS 672-58-2225.19 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonamide

Properties

Molecular formula: C₇H₆F₃NO₂S
Molar mass: 225.19 g/mol
Exact mass: 225.0071 Da
logP: 1.35Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed75% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H314 Causes severe skin burns and eye damage25% of notifiers
H315 Causes skin irritation12.5% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

672-58-2

SMILES

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

InChIKey

ZUTVRDMZQSHCID-UHFFFAOYSA-N

InChI

InChI=1S/C7H6F3NO2S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H2,11,12,13)

Weigh it out

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

Names and synonyms

1 names

3-(Trifluoromethyl)benzenesulfonamide

Work with 3-(Trifluoromethyl)benzene-1-sulfonamide

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

m-Trifluoromethylbenzenesulfonyl chloride777-44-660 % similar 3-Fluorobenzenesulfonamide1524-40-958 % similar 3-Chlorobenzenesulfonamide17260-71-853 % similar 3-Aminobenzenesulfonamide98-18-053 % similar 1-[(2-Chloroethyl)sulfonyl]-3-(trifluoromethyl)benzene175203-09-553 % similar 3,5-Bis(trifluoromethyl)benzene402-31-352 % similar 3-Bromobenzene-1-sulfonamide89599-01-951 % similar 2-Bromo-4-(trifluoromethyl)benzenesulfonamide351003-63-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-(trifluoromethyl)thiazole-5-carboxylate131748-96-4 2-(Trifluoromethyl)benzenesulfonamide1869-24-5 3-((Trifluoromethyl)sulfonyl)aniline426-59-5 4-Aminophenyl trifluoromethyl sulphone473-27-8 4-(Trifluoromethyl)benzenesulfonamide830-43-3

Elsewhere

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