3-(trifluoromethylsulfanyl)benzaldehyde

C8H5F3OS — CID 2777843

IUPAC3-(trifluoromethylsulfanyl)benzaldehyde
SMILESO=Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
InChIKeyMMDFTYGZZLJQER-UHFFFAOYSA-N
MW206.19 g/mol
LogP3.11
Rot. Bonds2

About 3-(trifluoromethylsulfanyl)benzaldehyde

3-(trifluoromethylsulfanyl)benzaldehyde (PubChem CID 2777843) has the molecular formula C8H5F3OS and a molecular weight of 206.19 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name3-(trifluoromethylsulfanyl)benzaldehyde
PubChem CID2777843
Molecular FormulaC8H5F3OS
Molecular Weight206.19 g/mol
Exact Mass206.00
IUPAC Name3-(trifluoromethylsulfanyl)benzaldehyde
SMILESO=Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
InChIKeyMMDFTYGZZLJQER-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethylsulfanyl)benzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanyl)benzaldehyde?
The IUPAC name of 3-(trifluoromethylsulfanyl)benzaldehyde (CID 2777843) is 3-(trifluoromethylsulfanyl)benzaldehyde.
What is the SMILES notation for 3-(trifluoromethylsulfanyl)benzaldehyde?
The canonical SMILES for 3-(trifluoromethylsulfanyl)benzaldehyde is O=Cc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethylsulfanyl)benzaldehyde?
The InChIKey is MMDFTYGZZLJQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H.
What are the key properties of 3-(trifluoromethylsulfanyl)benzaldehyde?
3-(trifluoromethylsulfanyl)benzaldehyde has a molecular weight of 206.19 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanyl)benzaldehyde is sourced from PubChem (CID 2777843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).