[2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate

C28H22F6O3S2 — CID 86341891

IUPAC[2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(-c2sc(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H22F6O3S2/c1-26(2,3)20-13-9-19(10-14-20)25-23(37-39(35,36)28(32,33)34)22(17-7-5-4-6-8-17)24(38-25)18-11-15-21(16-12-18)27(29,30)31/h4-16H,1-3H3
InChIKeyRPFGJONXNXFOSS-UHFFFAOYSA-N
MW584.60 g/mol
LogP9.29
Rot. Bonds5

About [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate

[2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate (PubChem CID 86341891) has the molecular formula C28H22F6O3S2 and a molecular weight of 584.60 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate
PubChem CID86341891
Molecular FormulaC28H22F6O3S2
Molecular Weight584.60 g/mol
Exact Mass584.09
IUPAC Name[2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(-c2sc(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H22F6O3S2/c1-26(2,3)20-13-9-19(10-14-20)25-23(37-39(35,36)28(32,33)34)22(17-7-5-4-6-8-17)24(38-25)18-11-15-21(16-12-18)27(29,30)31/h4-16H,1-3H3
InChIKeyRPFGJONXNXFOSS-UHFFFAOYSA-N
XLogP9.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate (CID 86341891) is [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate is CC(C)(C)c1ccc(-c2sc(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate?
The InChIKey is RPFGJONXNXFOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6O3S2/c1-26(2,3)20-13-9-19(10-14-20)25-23(37-39(35,36)28(32,33)34)22(17-7-5-4-6-8-17)24(38-25)18-11-15-21(16-12-18)27(29,30)31/h4-16H,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate?
[2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate has a molecular weight of 584.60 g/mol, XLogP of 9.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86341891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).