2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

C16H16F6O3S2 — CID 87943305

IUPAC2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESFC(F)(F)[s+]1c(C2CCCCC2)cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16F3S.CHF3O3S/c16-15(17,18)19-13-9-5-4-8-12(13)10-14(19)11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h4-5,8-11H,1-3,6-7H2;(H,5,6,7)/q+1;/p-1
InChIKeyGLSROQRHZIAFLM-UHFFFAOYSA-M
MW434.42 g/mol
LogP6.16
Rot. Bonds1

About 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87943305) has the molecular formula C16H16F6O3S2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87943305
Molecular FormulaC16H16F6O3S2
Molecular Weight434.42 g/mol
Exact Mass434.04
IUPAC Name2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESFC(F)(F)[s+]1c(C2CCCCC2)cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16F3S.CHF3O3S/c16-15(17,18)19-13-9-5-4-8-12(13)10-14(19)11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h4-5,8-11H,1-3,6-7H2;(H,5,6,7)/q+1;/p-1
InChIKeyGLSROQRHZIAFLM-UHFFFAOYSA-M
XLogP6.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87943305) is 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is FC(F)(F)[s+]1c(C2CCCCC2)cc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is GLSROQRHZIAFLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16F3S.CHF3O3S/c16-15(17,18)19-13-9-5-4-8-12(13)10-14(19)11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h4-5,8-11H,1-3,6-7H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 434.42 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87943305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).