[2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C14H13ClF6O3S2 — CID 87942869

IUPAC[2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)C1=Cc2ccc(Cl)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13ClF6O3S2/c1-12(2,3)11-6-8-4-5-9(15)7-10(8)25(11,13(16,17)18)24-26(22,23)14(19,20)21/h4-7H,1-3H3
InChIKeyICWUADNDTLEZPK-UHFFFAOYSA-N
MW442.83 g/mol
LogP6.21
Rot. Bonds2

About [2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 87942869) 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-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID87942869
Molecular FormulaC14H13ClF6O3S2
Molecular Weight442.83 g/mol
Exact Mass441.99
IUPAC Name[2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)C1=Cc2ccc(Cl)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13ClF6O3S2/c1-12(2,3)11-6-8-4-5-9(15)7-10(8)25(11,13(16,17)18)24-26(22,23)14(19,20)21/h4-7H,1-3H3
InChIKeyICWUADNDTLEZPK-UHFFFAOYSA-N
XLogP6.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] 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-yl] trifluoromethanesulfonate?
The IUPAC name of [2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 87942869) is [2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CC(C)(C)C1=Cc2ccc(Cl)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is ICWUADNDTLEZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF6O3S2/c1-12(2,3)11-6-8-4-5-9(15)7-10(8)25(11,13(16,17)18)24-26(22,23)14(19,20)21/h4-7H,1-3H3.
What are the key properties of [2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-tert-butyl-6-chloro-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 442.83 g/mol, XLogP of 6.21, 2 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-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87942869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).