2-(trifluoromethylsulfanyl)benzoyl chloride

C8H4ClF3OS — CID 12696830

IUPAC2-(trifluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1ccccc1SC(F)(F)F
InChIInChI=1S/C8H4ClF3OS/c9-7(13)5-3-1-2-4-6(5)14-8(10,11)12/h1-4H
InChIKeyIKNRGMHVPRXHJR-UHFFFAOYSA-N
MW240.63 g/mol
LogP3.68
Rot. Bonds2

About 2-(trifluoromethylsulfanyl)benzoyl chloride

2-(trifluoromethylsulfanyl)benzoyl chloride (PubChem CID 12696830) has the molecular formula C8H4ClF3OS and a molecular weight of 240.63 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)benzoyl chloride.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)benzoyl chloride
PubChem CID12696830
Molecular FormulaC8H4ClF3OS
Molecular Weight240.63 g/mol
Exact Mass239.96
IUPAC Name2-(trifluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1ccccc1SC(F)(F)F
InChIInChI=1S/C8H4ClF3OS/c9-7(13)5-3-1-2-4-6(5)14-8(10,11)12/h1-4H
InChIKeyIKNRGMHVPRXHJR-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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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)benzoyl chloride?
The IUPAC name of 2-(trifluoromethylsulfanyl)benzoyl chloride (CID 12696830) is 2-(trifluoromethylsulfanyl)benzoyl chloride.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)benzoyl chloride?
The canonical SMILES for 2-(trifluoromethylsulfanyl)benzoyl chloride is O=C(Cl)c1ccccc1SC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)benzoyl chloride?
The InChIKey is IKNRGMHVPRXHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3OS/c9-7(13)5-3-1-2-4-6(5)14-8(10,11)12/h1-4H.
What are the key properties of 2-(trifluoromethylsulfanyl)benzoyl chloride?
2-(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 2-(trifluoromethylsulfanyl)benzoyl chloride is sourced from PubChem (CID 12696830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).