2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide

C33H26ClF3OS — CID 86341896

IUPAC2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide
SMILESCC(C)(C)c1ccc(C2=C(c3ccc(Cl)cc3)C(c3ccccc3)=C(c3ccc(C(F)(F)F)cc3)S2=O)cc1
InChIInChI=1S/C33H26ClF3OS/c1-32(2,3)25-15-9-23(10-16-25)31-29(22-13-19-27(34)20-14-22)28(21-7-5-4-6-8-21)30(39(31)38)24-11-17-26(18-12-24)33(35,36)37/h4-20H,1-3H3
InChIKeyFWRGCVRBNVDLPV-UHFFFAOYSA-N
MW563.08 g/mol
LogP9.86
Rot. Bonds4

About 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide

2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide (PubChem CID 86341896) has the molecular formula C33H26ClF3OS and a molecular weight of 563.08 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide
PubChem CID86341896
Molecular FormulaC33H26ClF3OS
Molecular Weight563.08 g/mol
Exact Mass562.13
IUPAC Name2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide
SMILESCC(C)(C)c1ccc(C2=C(c3ccc(Cl)cc3)C(c3ccccc3)=C(c3ccc(C(F)(F)F)cc3)S2=O)cc1
InChIInChI=1S/C33H26ClF3OS/c1-32(2,3)25-15-9-23(10-16-25)31-29(22-13-19-27(34)20-14-22)28(21-7-5-4-6-8-21)30(39(31)38)24-11-17-26(18-12-24)33(35,36)37/h4-20H,1-3H3
InChIKeyFWRGCVRBNVDLPV-UHFFFAOYSA-N
XLogP9.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide (CID 86341896) is 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide is CC(C)(C)c1ccc(C2=C(c3ccc(Cl)cc3)C(c3ccccc3)=C(c3ccc(C(F)(F)F)cc3)S2=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide?
The InChIKey is FWRGCVRBNVDLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3OS/c1-32(2,3)25-15-9-23(10-16-25)31-29(22-13-19-27(34)20-14-22)28(21-7-5-4-6-8-21)30(39(31)38)24-11-17-26(18-12-24)33(35,36)37/h4-20H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide?
2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide has a molecular weight of 563.08 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide is sourced from PubChem (CID 86341896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).