3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene

C43H41F25O8S5 — CID 157248143

IUPAC3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCO.CCOS(C)(=O)=O.CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc(S)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F7O2S.C10H8F6O2S.C10H8F6S.C8H4F6S.C3H8O3S.C2H6O/c1-5(11)20(18,19)8-3-6(9(12,13)14)2-7(4-8)10(15,16)17;1-2-19(17,18)8-4-6(9(11,12)13)3-7(5-8)10(14,15)16;1-2-17-8-4-6(9(11,12)13)3-7(5-8)10(14,15)16;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;1-3-6-7(2,4)5;1-2-3/h2-5H,1H3;3-5H,2H2,1H3;3-5H,2H2,1H3;1-3,15H;3H2,1-2H3;3H,2H2,1H3
InChIKeyAWAIVFOYEISHSM-UHFFFAOYSA-N
MW1321.08 g/mol
LogP16.16
Rot. Bonds8

About 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene

3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 157248143) has the molecular formula C43H41F25O8S5 and a molecular weight of 1321.08 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID157248143
Molecular FormulaC43H41F25O8S5
Molecular Weight1321.08 g/mol
Exact Mass1320.10
IUPAC Name3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCO.CCOS(C)(=O)=O.CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc(S)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F7O2S.C10H8F6O2S.C10H8F6S.C8H4F6S.C3H8O3S.C2H6O/c1-5(11)20(18,19)8-3-6(9(12,13)14)2-7(4-8)10(15,16)17;1-2-19(17,18)8-4-6(9(11,12)13)3-7(5-8)10(14,15)16;1-2-17-8-4-6(9(11,12)13)3-7(5-8)10(14,15)16;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;1-3-6-7(2,4)5;1-2-3/h2-5H,1H3;3-5H,2H2,1H3;3-5H,2H2,1H3;1-3,15H;3H2,1-2H3;3H,2H2,1H3
InChIKeyAWAIVFOYEISHSM-UHFFFAOYSA-N
XLogP16.16
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001321.08
LogP ≤ 516.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[Bis(3,5-dimethylphenyl)-(4-fluorophenyl)-lambda4-sulfanyl] 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
CID 117666494
Bis(3,5-dimethylphenyl)-(4-fluorophenyl)-sulfonium 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
CID 131733662
Bis(3-methylsulfanylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(trifluoromethanesulfonate)
CID 157420748
Bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;(3-fluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium
CID 158009715
Bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate
CID 158748814
Disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite
CID 161001259
[4-(Benzenesulfonyl)-3-(trifluoromethyl)phenyl]-diphenylsulfanium;(3,5-difluoro-4-methylsulfonylphenyl)-diphenylsulfanium;(4-ethylsulfonyl-3,5-difluorophenyl)-diphenylsulfanium;(3-fluoro-4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-4-methylsulfonyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium
CID 161435901
Dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)
CID 162156749
Bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium
CID 163487606
[3,5-Bis(trifluoromethyl)phenyl]-bis(3-methylsulfanylphenyl)sulfanium;[3,5-bis(trifluoromethyl)phenyl]-bis(3-methylsulfonylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 164087093
Bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol
CID 158684241
1-Ethylsulfonyl-4-methylbenzene;1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol;1-methyl-4-propan-2-ylsulfonylbenzene
CID 159359648

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene (CID 157248143) is 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene is CC(F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCO.CCOS(C)(=O)=O.CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc(S)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is AWAIVFOYEISHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F7O2S.C10H8F6O2S.C10H8F6S.C8H4F6S.C3H8O3S.C2H6O/c1-5(11)20(18,19)8-3-6(9(12,13)14)2-7(4-8)10(15,16)17;1-2-19(17,18)8-4-6(9(11,12)13)3-7(5-8)10(14,15)16;1-2-17-8-4-6(9(11,12)13)3-7(5-8)10(14,15)16;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;1-3-6-7(2,4)5;1-2-3/h2-5H,1H3;3-5H,2H2,1H3;3-5H,2H2,1H3;1-3,15H;3H2,1-2H3;3H,2H2,1H3.
What are the key properties of 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 1321.08 g/mol, XLogP of 16.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 157248143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).