4-(difluoromethylsulfonyl)benzoyl chloride

C8H5ClF2O3S — CID 15564632

IUPAC4-(difluoromethylsulfonyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C8H5ClF2O3S/c9-7(12)5-1-3-6(4-2-5)15(13,14)8(10)11/h1-4,8H
InChIKeyXCFBOYKWMIRDPW-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.06
Rot. Bonds3

About 4-(difluoromethylsulfonyl)benzoyl chloride

4-(difluoromethylsulfonyl)benzoyl chloride (PubChem CID 15564632) has the molecular formula C8H5ClF2O3S and a molecular weight of 254.64 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)benzoyl chloride.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)benzoyl chloride
PubChem CID15564632
Molecular FormulaC8H5ClF2O3S
Molecular Weight254.64 g/mol
Exact Mass253.96
IUPAC Name4-(difluoromethylsulfonyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C8H5ClF2O3S/c9-7(12)5-1-3-6(4-2-5)15(13,14)8(10)11/h1-4,8H
InChIKeyXCFBOYKWMIRDPW-UHFFFAOYSA-N
XLogP2.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(difluoromethylsulfonyl)benzoyl chloride?
The IUPAC name of 4-(difluoromethylsulfonyl)benzoyl chloride (CID 15564632) is 4-(difluoromethylsulfonyl)benzoyl chloride.
What is the SMILES notation for 4-(difluoromethylsulfonyl)benzoyl chloride?
The canonical SMILES for 4-(difluoromethylsulfonyl)benzoyl chloride is O=C(Cl)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)benzoyl chloride?
The InChIKey is XCFBOYKWMIRDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O3S/c9-7(12)5-1-3-6(4-2-5)15(13,14)8(10)11/h1-4,8H.
What are the key properties of 4-(difluoromethylsulfonyl)benzoyl chloride?
4-(difluoromethylsulfonyl)benzoyl chloride has a molecular weight of 254.64 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)benzoyl chloride is sourced from PubChem (CID 15564632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).