2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

C15H14F6O3S2 — CID 87943156

IUPAC2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCc1cccc2c1cc(C1CCC1)[s+]2C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14F3S.CHF3O3S/c1-9-4-2-7-12-11(9)8-13(10-5-3-6-10)18(12)14(15,16)17;2-1(3,4)8(5,6)7/h2,4,7-8,10H,3,5-6H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyUBSWITKMMIJXQB-UHFFFAOYSA-M
MW420.40 g/mol
LogP5.69
Rot. Bonds1

About 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87943156) has the molecular formula C15H14F6O3S2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87943156
Molecular FormulaC15H14F6O3S2
Molecular Weight420.40 g/mol
Exact Mass420.03
IUPAC Name2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCc1cccc2c1cc(C1CCC1)[s+]2C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14F3S.CHF3O3S/c1-9-4-2-7-12-11(9)8-13(10-5-3-6-10)18(12)14(15,16)17;2-1(3,4)8(5,6)7/h2,4,7-8,10H,3,5-6H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyUBSWITKMMIJXQB-UHFFFAOYSA-M
XLogP5.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.40
LogP ≤ 55.69
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'}

Analyze 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
CID 161280796
2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
CID 160632923
2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943305
2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943455
2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
CID 87943579
2-cyclohexyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87942850
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate
CID 160664910
2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87943431
6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87942966
2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943159
2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943344
2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943605

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87943156) is 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is Cc1cccc2c1cc(C1CCC1)[s+]2C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is UBSWITKMMIJXQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F3S.CHF3O3S/c1-9-4-2-7-12-11(9)8-13(10-5-3-6-10)18(12)14(15,16)17;2-1(3,4)8(5,6)7/h2,4,7-8,10H,3,5-6H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 420.40 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87943156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).