3-(trifluoromethylsulfanyl)benzoyl chloride

C8H4ClF3OS — CID 12696831

IUPAC3-(trifluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H4ClF3OS/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H
InChIKeyUACYHAIRBPOIBL-UHFFFAOYSA-N
MW240.63 g/mol
LogP3.68
Rot. Bonds2

About 3-(trifluoromethylsulfanyl)benzoyl chloride

3-(trifluoromethylsulfanyl)benzoyl chloride (PubChem CID 12696831) has the molecular formula C8H4ClF3OS and a molecular weight of 240.63 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanyl)benzoyl chloride.

Molecular Properties

Compound Name3-(trifluoromethylsulfanyl)benzoyl chloride
PubChem CID12696831
Molecular FormulaC8H4ClF3OS
Molecular Weight240.63 g/mol
Exact Mass239.96
IUPAC Name3-(trifluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H4ClF3OS/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H
InChIKeyUACYHAIRBPOIBL-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'}

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Related Compounds

Benzoyl chloride, 2-(methylsulfonyl)-4-(trifluoromethyl)-
CID 11808291
4-(Methylthio)benzoyl chloride
CID 74042
3'-(Trifluoromethylthio)acetophenone
CID 2777838
3-(Methanesulfonyl)benzoyl chloride
CID 22137839
4-(Trifluoromethylthio)benzoyl chloride
CID 2777865
2,2,2-Trifluoro-1-[3-(methylthio)phenyl]ethanone
CID 15191095
S-(Trifluoromethyl) benzothioate
CID 101689077
S-(trifluoromethyl) 4-chlorobenzothioate
CID 172724348
2-(Difluoromethylthio)benzoyl chloride
CID 2774164
4-Difluoromethylsulfonylbenzoyl chloride
CID 15564632
3-(Heptafluorobutyrylthio)benzoyl chloride
CID 91715696
3-(Trifluoroacetylthio)benzoyl chloride
CID 91736891

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanyl)benzoyl chloride?
The IUPAC name of 3-(trifluoromethylsulfanyl)benzoyl chloride (CID 12696831) is 3-(trifluoromethylsulfanyl)benzoyl chloride.
What is the SMILES notation for 3-(trifluoromethylsulfanyl)benzoyl chloride?
The canonical SMILES for 3-(trifluoromethylsulfanyl)benzoyl chloride is O=C(Cl)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethylsulfanyl)benzoyl chloride?
The InChIKey is UACYHAIRBPOIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3OS/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H.
What are the key properties of 3-(trifluoromethylsulfanyl)benzoyl chloride?
3-(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 3-(trifluoromethylsulfanyl)benzoyl chloride is sourced from PubChem (CID 12696831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).