[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C19H16F6O3S2 — CID 87943352

IUPAC[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(c1ccccc1)=C2
InChIInChI=1S/C19H16F6O3S2/c1-2-6-13-9-10-15-12-17(14-7-4-3-5-8-14)29(16(15)11-13,18(20,21)22)28-30(26,27)19(23,24)25/h3-5,7-12H,2,6H2,1H3
InChIKeyXJLHXNKWOVRQQV-UHFFFAOYSA-N
MW470.46 g/mol
LogP6.62
Rot. Bonds5

About [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 87943352) has the molecular formula C19H16F6O3S2 and a molecular weight of 470.46 g/mol. Its IUPAC name is [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID87943352
Molecular FormulaC19H16F6O3S2
Molecular Weight470.46 g/mol
Exact Mass470.04
IUPAC Name[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(c1ccccc1)=C2
InChIInChI=1S/C19H16F6O3S2/c1-2-6-13-9-10-15-12-17(14-7-4-3-5-8-14)29(16(15)11-13,18(20,21)22)28-30(26,27)19(23,24)25/h3-5,7-12H,2,6H2,1H3
InChIKeyXJLHXNKWOVRQQV-UHFFFAOYSA-N
XLogP6.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943750
[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87944260
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943449
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
CID 87944227
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581941
2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581925
[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581754
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
1-chloro-2-cyclopropyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581910
[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581905

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 87943352) is [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CCCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(c1ccccc1)=C2.
What is the InChIKey of [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is XJLHXNKWOVRQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O3S2/c1-2-6-13-9-10-15-12-17(14-7-4-3-5-8-14)29(16(15)11-13,18(20,21)22)28-30(26,27)19(23,24)25/h3-5,7-12H,2,6H2,1H3.
What are the key properties of [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 470.46 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87943352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).