[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C16H18F6O3S2 — CID 87943798

IUPAC[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCC1=Cc2cc(C(C)C)ccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6O3S2/c1-4-5-13-9-12-8-11(10(2)3)6-7-14(12)26(13,15(17,18)19)25-27(23,24)16(20,21)22/h6-10H,4-5H2,1-3H3
InChIKeyDIYMVXIBMVCVCB-UHFFFAOYSA-N
MW436.44 g/mol
LogP6.43
Rot. Bonds5

About [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 87943798) has the molecular formula C16H18F6O3S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID87943798
Molecular FormulaC16H18F6O3S2
Molecular Weight436.44 g/mol
Exact Mass436.06
IUPAC Name[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCC1=Cc2cc(C(C)C)ccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6O3S2/c1-4-5-13-9-12-8-11(10(2)3)6-7-14(12)26(13,15(17,18)19)25-27(23,24)16(20,21)22/h6-10H,4-5H2,1-3H3
InChIKeyDIYMVXIBMVCVCB-UHFFFAOYSA-N
XLogP6.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 56.43
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-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943449
[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943122
[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943750
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
CID 140581938
[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581667
[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581905
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581941
[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581754
[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943581
4-propan-2-yl-1,2-dipropylbenzene
CID 123478662
2-ethyl-4-propan-2-yl-1-(trifluoromethyl)benzene
CID 156849362

Frequently Asked Questions

What is the IUPAC name of [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 87943798) is [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CCCC1=Cc2cc(C(C)C)ccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is DIYMVXIBMVCVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O3S2/c1-4-5-13-9-12-8-11(10(2)3)6-7-14(12)26(13,15(17,18)19)25-27(23,24)16(20,21)22/h6-10H,4-5H2,1-3H3.
What are the key properties of [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 436.44 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87943798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).