2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride

C11H9Cl2F3O4S — CID 175423771

IUPAC2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride
SMILESCCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1OC(F)C(F)F
InChIInChI=1S/C11H9Cl2F3O4S/c1-2-21(18,19)6-4-3-5(9(13)17)7(12)8(6)20-11(16)10(14)15/h3-4,10-11H,2H2,1H3
InChIKeyGDEQYFAYZDTWCU-UHFFFAOYSA-N
MW365.16 g/mol
LogP3.45
Rot. Bonds6

About 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride

2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride (PubChem CID 175423771) has the molecular formula C11H9Cl2F3O4S and a molecular weight of 365.16 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride
PubChem CID175423771
Molecular FormulaC11H9Cl2F3O4S
Molecular Weight365.16 g/mol
Exact Mass363.96
IUPAC Name2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride
SMILESCCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1OC(F)C(F)F
InChIInChI=1S/C11H9Cl2F3O4S/c1-2-21(18,19)6-4-3-5(9(13)17)7(12)8(6)20-11(16)10(14)15/h3-4,10-11H,2H2,1H3
InChIKeyGDEQYFAYZDTWCU-UHFFFAOYSA-N
XLogP3.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride?
The IUPAC name of 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride (CID 175423771) is 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride.
What is the SMILES notation for 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride?
The canonical SMILES for 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride is CCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1OC(F)C(F)F.
What is the InChIKey of 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride?
The InChIKey is GDEQYFAYZDTWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3O4S/c1-2-21(18,19)6-4-3-5(9(13)17)7(12)8(6)20-11(16)10(14)15/h3-4,10-11H,2H2,1H3.
What are the key properties of 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride?
2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride has a molecular weight of 365.16 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfonyl-3-(1,2,2-trifluoroethoxy)benzoyl chloride is sourced from PubChem (CID 175423771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).