4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde

C9H7F3OS — CID 84685382

IUPAC4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C9H7F3OS/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-5H,6H2
InChIKeySINMHOCUDSHYJB-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.15
Rot. Bonds3

About 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde

4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde (PubChem CID 84685382) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde
PubChem CID84685382
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C9H7F3OS/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-5H,6H2
InChIKeySINMHOCUDSHYJB-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde (CID 84685382) is 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde is O=Cc1ccc(SCC(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde?
The InChIKey is SINMHOCUDSHYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-5H,6H2.
What are the key properties of 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde?
4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde has a molecular weight of 220.22 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde is sourced from PubChem (CID 84685382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).