2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde

C23H19F3O2S — CID 58007995

IUPAC2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESCC(C)c1ccc(Sc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1
InChIInChI=1S/C23H19F3O2S/c1-15(2)16-7-11-21(12-8-16)29-22-13-18(3-4-19(22)14-27)17-5-9-20(10-6-17)28-23(24,25)26/h3-15H,1-2H3
InChIKeyQRQVTMDQFLFXNW-UHFFFAOYSA-N
MW416.46 g/mol
LogP7.34
Rot. Bonds6

About 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde

2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde (PubChem CID 58007995) has the molecular formula C23H19F3O2S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
PubChem CID58007995
Molecular FormulaC23H19F3O2S
Molecular Weight416.46 g/mol
Exact Mass416.11
IUPAC Name2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESCC(C)c1ccc(Sc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1
InChIInChI=1S/C23H19F3O2S/c1-15(2)16-7-11-21(12-8-16)29-22-13-18(3-4-19(22)14-27)17-5-9-20(10-6-17)28-23(24,25)26/h3-15H,1-2H3
InChIKeyQRQVTMDQFLFXNW-UHFFFAOYSA-N
XLogP7.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzaldehyde
CID 134627713
2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 162538499
4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde
CID 175665723
2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran
CID 142945804
3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 122475705
3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde
CID 175670422
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 58007960
5-chloro-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carbaldehyde
CID 134629495
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 175684292

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The IUPAC name of 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde (CID 58007995) is 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The canonical SMILES for 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde is CC(C)c1ccc(Sc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The InChIKey is QRQVTMDQFLFXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O2S/c1-15(2)16-7-11-21(12-8-16)29-22-13-18(3-4-19(22)14-27)17-5-9-20(10-6-17)28-23(24,25)26/h3-15H,1-2H3.
What are the key properties of 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde has a molecular weight of 416.46 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde is sourced from PubChem (CID 58007995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).