6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

C14H11ClF6O3S2 — CID 87942966

IUPAC6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESFC(F)(F)[s+]1c(C2CCC2)cc2ccc(Cl)cc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H11ClF3S.CHF3O3S/c14-10-5-4-9-6-11(8-2-1-3-8)18(12(9)7-10)13(15,16)17;2-1(3,4)8(5,6)7/h4-8H,1-3H2;(H,5,6,7)/q+1;/p-1
InChIKeyOZZFNIUAYHKAFD-UHFFFAOYSA-M
MW440.81 g/mol
LogP6.04
Rot. Bonds1

About 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87942966) has the molecular formula C14H11ClF6O3S2 and a molecular weight of 440.81 g/mol. Its IUPAC name is 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87942966
Molecular FormulaC14H11ClF6O3S2
Molecular Weight440.81 g/mol
Exact Mass439.97
IUPAC Name6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESFC(F)(F)[s+]1c(C2CCC2)cc2ccc(Cl)cc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H11ClF3S.CHF3O3S/c14-10-5-4-9-6-11(8-2-1-3-8)18(12(9)7-10)13(15,16)17;2-1(3,4)8(5,6)7/h4-8H,1-3H2;(H,5,6,7)/q+1;/p-1
InChIKeyOZZFNIUAYHKAFD-UHFFFAOYSA-M
XLogP6.04
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.81
LogP ≤ 56.04
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 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87942966) is 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is FC(F)(F)[s+]1c(C2CCC2)cc2ccc(Cl)cc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is OZZFNIUAYHKAFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClF3S.CHF3O3S/c14-10-5-4-9-6-11(8-2-1-3-8)18(12(9)7-10)13(15,16)17;2-1(3,4)8(5,6)7/h4-8H,1-3H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 440.81 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87942966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).