2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride

C12H12ClF3O3S — CID 18927139

IUPAC2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)CC)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C12H12ClF3O3S/c1-3-7-5-10(20(18,19)4-2)9(12(14,15)16)6-8(7)11(13)17/h5-6H,3-4H2,1-2H3
InChIKeyDHSDXSLBILCTDZ-UHFFFAOYSA-N
MW328.74 g/mol
LogP3.44
Rot. Bonds4

About 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride

2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927139) has the molecular formula C12H12ClF3O3S and a molecular weight of 328.74 g/mol. Its IUPAC name is 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927139
Molecular FormulaC12H12ClF3O3S
Molecular Weight328.74 g/mol
Exact Mass328.01
IUPAC Name2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)CC)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C12H12ClF3O3S/c1-3-7-5-10(20(18,19)4-2)9(12(14,15)16)6-8(7)11(13)17/h5-6H,3-4H2,1-2H3
InChIKeyDHSDXSLBILCTDZ-UHFFFAOYSA-N
XLogP3.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 53.44
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 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride (CID 18927139) is 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride is CCc1cc(S(=O)(=O)CC)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is DHSDXSLBILCTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3S/c1-3-7-5-10(20(18,19)4-2)9(12(14,15)16)6-8(7)11(13)17/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 328.74 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).