2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde

C24H21F3O2S — CID 58008192

IUPAC2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESCC(C)(C)c1ccc(Sc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1
InChIInChI=1S/C24H21F3O2S/c1-23(2,3)19-8-12-21(13-9-19)30-22-14-17(4-5-18(22)15-28)16-6-10-20(11-7-16)29-24(25,26)27/h4-15H,1-3H3
InChIKeyWEVNLEAQFGINEM-UHFFFAOYSA-N
MW430.49 g/mol
LogP7.51
Rot. Bonds5

About 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde

2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde (PubChem CID 58008192) has the molecular formula C24H21F3O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
PubChem CID58008192
Molecular FormulaC24H21F3O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESCC(C)(C)c1ccc(Sc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1
InChIInChI=1S/C24H21F3O2S/c1-23(2,3)19-8-12-21(13-9-19)30-22-14-17(4-5-18(22)15-28)16-6-10-20(11-7-16)29-24(25,26)27/h4-15H,1-3H3
InChIKeyWEVNLEAQFGINEM-UHFFFAOYSA-N
XLogP7.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde (CID 58008192) is 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde is CC(C)(C)c1ccc(Sc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The InChIKey is WEVNLEAQFGINEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O2S/c1-23(2,3)19-8-12-21(13-9-19)30-22-14-17(4-5-18(22)15-28)16-6-10-20(11-7-16)29-24(25,26)27/h4-15H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde has a molecular weight of 430.49 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde is sourced from PubChem (CID 58008192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).