2-(difluoromethylsulfanyl)benzoyl chloride

C8H5ClF2OS — CID 2774164

IUPAC2-(difluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1ccccc1SC(F)F
InChIInChI=1S/C8H5ClF2OS/c9-7(12)5-3-1-2-4-6(5)13-8(10)11/h1-4,8H
InChIKeyNIDOHIKAMXAESY-UHFFFAOYSA-N
MW222.64 g/mol
LogP3.38
Rot. Bonds3

About 2-(difluoromethylsulfanyl)benzoyl chloride

2-(difluoromethylsulfanyl)benzoyl chloride (PubChem CID 2774164) has the molecular formula C8H5ClF2OS and a molecular weight of 222.64 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)benzoyl chloride.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)benzoyl chloride
PubChem CID2774164
Molecular FormulaC8H5ClF2OS
Molecular Weight222.64 g/mol
Exact Mass221.97
IUPAC Name2-(difluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1ccccc1SC(F)F
InChIInChI=1S/C8H5ClF2OS/c9-7(12)5-3-1-2-4-6(5)13-8(10)11/h1-4,8H
InChIKeyNIDOHIKAMXAESY-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(difluoromethylsulfanyl)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 2-(difluoromethylsulfanyl)benzoyl chloride?
The IUPAC name of 2-(difluoromethylsulfanyl)benzoyl chloride (CID 2774164) is 2-(difluoromethylsulfanyl)benzoyl chloride.
What is the SMILES notation for 2-(difluoromethylsulfanyl)benzoyl chloride?
The canonical SMILES for 2-(difluoromethylsulfanyl)benzoyl chloride is O=C(Cl)c1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)benzoyl chloride?
The InChIKey is NIDOHIKAMXAESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2OS/c9-7(12)5-3-1-2-4-6(5)13-8(10)11/h1-4,8H.
What are the key properties of 2-(difluoromethylsulfanyl)benzoyl chloride?
2-(difluoromethylsulfanyl)benzoyl chloride has a molecular weight of 222.64 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)benzoyl chloride is sourced from PubChem (CID 2774164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).