5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate

C₁₃H₇F₃O₃S₂CAS 160656-62-2332.31 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonic acid

Properties

Molecular formula: C₁₃H₇F₃O₃S₂
Molar mass: 332.31 g/mol
Exact mass: 331.9789 Da
logP: 3.13Crippen estimate
Polar surface area: 57.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

160656-62-2

SMILES

C1=CC=C2C(=C1)C3=C([S+]2C(F)(F)F)C=C(C=C3)S(=O)(=O)[O-]

InChIKey

MAAZDBJRZKJGIM-UHFFFAOYSA-N

InChI

InChI=1S/C13H7F3O3S2/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19/h1-7H

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Names and synonyms

1 names

S-(Trifluoromethyl)dibenzothiophenium-3-sulfonate

Work with 5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate

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

5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate129946-88-958 % similar S-(Trifluoromethyl)dibenzothiophenium tetrafluoroborate131880-16-549 % similar Sodium 2-naphthalenesulfonate532-02-541 % similar Disodium m-benzenedisulfonate831-59-439 % similar Disodium 2,6-naphthalenedisulfonate1655-45-438 % similar Disodium 2,7-naphthalenedisulfonate1655-35-237 % similar C.I. Direct blue 861330-38-737 % similar Sodium 2-anthraquinonesulfonate131-08-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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