4-(trifluoromethylsulfanyl)benzoyl chloride

C8H4ClF3OS — CID 2777865

IUPAC4-(trifluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C8H4ClF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
InChIKeyBCMFTOCCLOAGBP-UHFFFAOYSA-N
MW240.63 g/mol
LogP3.68
Rot. Bonds2

About 4-(trifluoromethylsulfanyl)benzoyl chloride

4-(trifluoromethylsulfanyl)benzoyl chloride (PubChem CID 2777865) has the molecular formula C8H4ClF3OS and a molecular weight of 240.63 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)benzoyl chloride.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)benzoyl chloride
PubChem CID2777865
Molecular FormulaC8H4ClF3OS
Molecular Weight240.63 g/mol
Exact Mass239.96
IUPAC Name4-(trifluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C8H4ClF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
InChIKeyBCMFTOCCLOAGBP-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.63
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(trifluoromethylsulfanyl)benzoyl chloride 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 4-(trifluoromethylsulfanyl)benzoyl chloride?
The IUPAC name of 4-(trifluoromethylsulfanyl)benzoyl chloride (CID 2777865) is 4-(trifluoromethylsulfanyl)benzoyl chloride.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)benzoyl chloride?
The canonical SMILES for 4-(trifluoromethylsulfanyl)benzoyl chloride is O=C(Cl)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethylsulfanyl)benzoyl chloride?
The InChIKey is BCMFTOCCLOAGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H.
What are the key properties of 4-(trifluoromethylsulfanyl)benzoyl chloride?
4-(trifluoromethylsulfanyl)benzoyl chloride has a molecular weight of 240.63 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)benzoyl chloride is sourced from PubChem (CID 2777865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).