2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

C16H16F6O3S2 — CID 87943455

IUPAC2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCc1ccc2cc(C3CCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16F3S.CHF3O3S/c1-10-6-7-12-9-14(11-4-2-3-5-11)19(13(12)8-10)15(16,17)18;2-1(3,4)8(5,6)7/h6-9,11H,2-5H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyLQGFHROTKOONPV-UHFFFAOYSA-M
MW434.42 g/mol
LogP6.08
Rot. Bonds1

About 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87943455) has the molecular formula C16H16F6O3S2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87943455
Molecular FormulaC16H16F6O3S2
Molecular Weight434.42 g/mol
Exact Mass434.04
IUPAC Name2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCc1ccc2cc(C3CCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16F3S.CHF3O3S/c1-10-6-7-12-9-14(11-4-2-3-5-11)19(13(12)8-10)15(16,17)18;2-1(3,4)8(5,6)7/h6-9,11H,2-5H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyLQGFHROTKOONPV-UHFFFAOYSA-M
XLogP6.08
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 ≤ 56.08
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-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87943455) is 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is Cc1ccc2cc(C3CCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is LQGFHROTKOONPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16F3S.CHF3O3S/c1-10-6-7-12-9-14(11-4-2-3-5-11)19(13(12)8-10)15(16,17)18;2-1(3,4)8(5,6)7/h6-9,11H,2-5H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 434.42 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87943455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).