[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C15H16F6O3S2 — CID 87943122

IUPAC[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCC1=Cc2ccc(C(C)C)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H16F6O3S2/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)25(12,14(16,17)18)24-26(22,23)15(19,20)21/h5-9H,4H2,1-3H3
InChIKeyMBKVHFHFKSTGAB-UHFFFAOYSA-N
MW422.41 g/mol
LogP6.04
Rot. Bonds4

About [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 87943122) has the molecular formula C15H16F6O3S2 and a molecular weight of 422.41 g/mol. Its IUPAC name is [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID87943122
Molecular FormulaC15H16F6O3S2
Molecular Weight422.41 g/mol
Exact Mass422.04
IUPAC Name[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCC1=Cc2ccc(C(C)C)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H16F6O3S2/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)25(12,14(16,17)18)24-26(22,23)15(19,20)21/h5-9H,4H2,1-3H3
InChIKeyMBKVHFHFKSTGAB-UHFFFAOYSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate
CID 2777507
5-Methyl-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate
CID 24202431
[5-(Trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
CID 14617688
S-methyldibenzothiophenium triflate
CID 15369668
2-Difluoromethanesulfonyl-1,4-dimethylbenzene
CID 4163708
Bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate
CID 10862397
[Bis(2,5-dimethylphenyl)-methyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134935864
[3,7-Difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
CID 135083139
[3,7-Ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
CID 135083141
[2,8-Difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
CID 135083149
(2S)-2-methyl-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 155933155
S-(difluoromethyl)dibenzothiophenium triflate
CID 169493076

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 87943122) is [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CCC1=Cc2ccc(C(C)C)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is MBKVHFHFKSTGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O3S2/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)25(12,14(16,17)18)24-26(22,23)15(19,20)21/h5-9H,4H2,1-3H3.
What are the key properties of [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 422.41 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87943122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).