4-(2,2-difluoroethylsulfanyl)benzaldehyde

C9H8F2OS — CID 84670647

IUPAC4-(2,2-difluoroethylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SCC(F)F)cc1
InChIInChI=1S/C9H8F2OS/c10-9(11)6-13-8-3-1-7(5-12)2-4-8/h1-5,9H,6H2
InChIKeyVQZLNRDUFOHOET-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.86
Rot. Bonds4

About 4-(2,2-difluoroethylsulfanyl)benzaldehyde

4-(2,2-difluoroethylsulfanyl)benzaldehyde (PubChem CID 84670647) has the molecular formula C9H8F2OS and a molecular weight of 202.23 g/mol. Its IUPAC name is 4-(2,2-difluoroethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-(2,2-difluoroethylsulfanyl)benzaldehyde
PubChem CID84670647
Molecular FormulaC9H8F2OS
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name4-(2,2-difluoroethylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SCC(F)F)cc1
InChIInChI=1S/C9H8F2OS/c10-9(11)6-13-8-3-1-7(5-12)2-4-8/h1-5,9H,6H2
InChIKeyVQZLNRDUFOHOET-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.86
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-difluoroethylsulfanyl)benzaldehyde?
The IUPAC name of 4-(2,2-difluoroethylsulfanyl)benzaldehyde (CID 84670647) is 4-(2,2-difluoroethylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-(2,2-difluoroethylsulfanyl)benzaldehyde?
The canonical SMILES for 4-(2,2-difluoroethylsulfanyl)benzaldehyde is O=Cc1ccc(SCC(F)F)cc1.
What is the InChIKey of 4-(2,2-difluoroethylsulfanyl)benzaldehyde?
The InChIKey is VQZLNRDUFOHOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2OS/c10-9(11)6-13-8-3-1-7(5-12)2-4-8/h1-5,9H,6H2.
What are the key properties of 4-(2,2-difluoroethylsulfanyl)benzaldehyde?
4-(2,2-difluoroethylsulfanyl)benzaldehyde has a molecular weight of 202.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylsulfanyl)benzaldehyde is sourced from PubChem (CID 84670647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).