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

C14H13ClF6O3S2 — CID 87942866

IUPAC2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2ccc(Cl)cc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H13ClF3S.CHF3O3S/c1-12(2,3)11-6-8-4-5-9(14)7-10(8)18(11)13(15,16)17;2-1(3,4)8(5,6)7/h4-7H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOXROIEWZXUBOIY-UHFFFAOYSA-M
MW442.83 g/mol
LogP6.07
Rot. Bonds

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

2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87942866) has the molecular formula C14H13ClF6O3S2 and a molecular weight of 442.83 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87942866
Molecular FormulaC14H13ClF6O3S2
Molecular Weight442.83 g/mol
Exact Mass441.99
IUPAC Name2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2ccc(Cl)cc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H13ClF3S.CHF3O3S/c1-12(2,3)11-6-8-4-5-9(14)7-10(8)18(11)13(15,16)17;2-1(3,4)8(5,6)7/h4-7H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOXROIEWZXUBOIY-UHFFFAOYSA-M
XLogP6.07
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 56.07
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-tert-butyl-6-chloro-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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87942866) is 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is CC(C)(C)c1cc2ccc(Cl)cc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is OXROIEWZXUBOIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13ClF3S.CHF3O3S/c1-12(2,3)11-6-8-4-5-9(14)7-10(8)18(11)13(15,16)17;2-1(3,4)8(5,6)7/h4-7H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 442.83 g/mol, XLogP of 6.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87942866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).