3,5-Bis(trifluoromethyl)benzenesulphonylguanidine

C₉H₇F₆N₃O₂SCAS 175136-69-3335.22 g/mol

Open in Covalent MOL file

Alkyl halide Guanidine

Properties

Molecular formula: C₉H₇F₆N₃O₂S
Molar mass: 335.22 g/mol
Exact mass: 335.0163 Da
logP: 1.69Crippen estimate
Polar surface area: 98.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

175136-69-3

SMILES

C1=C(C=C(C=C1C(F)(F)F)S(=O)(=O)N=C(N)N)C(F)(F)F

InChIKey

WTARQWCVVSWPSK-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F6N3O2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)21(19,20)18-7(16)17/h1-3H,(H4,16,17,18)

Weigh it out

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

Names and synonyms

1 names

3,5-Bis(trifluoromethyl)benzenesulfonyl guanidine

Work with 3,5-Bis(trifluoromethyl)benzenesulphonylguanidine

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

3,5-Bis(trifluoromethyl)benzenesulphonyl chloride39234-86-147 % similar 1-[3,5-Bis(trifluoromethyl)phenyl]biguanide hydrochloride36068-40-345 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-741 % similar 3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-239 % similar N-(3,5-Bis(trifluoromethyl)phenyl)hydrazinecarbothioamide38901-31-439 % similar 3-(Trifluoromethyl)benzene-1-sulfonamide672-58-239 % similar 3,3',5,5'-Tetrakis(trifluoromethyl)benzophenone175136-66-039 % similar 3,5-Bis(trifluoromethyl)benzenamine328-74-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook