ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate

C9H7Cl2F3O3S — CID 18338302

IUPACethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H7Cl2F3O3S/c1-2-17-18(15,16)8-6(10)3-5(4-7(8)11)9(12,13)14/h3-4H,2H2,1H3
InChIKeyABODHERXHHITAU-UHFFFAOYSA-N
MW323.12 g/mol
LogP3.74
Rot. Bonds3

About ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate

ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate (PubChem CID 18338302) has the molecular formula C9H7Cl2F3O3S and a molecular weight of 323.12 g/mol. Its IUPAC name is ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Nameethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
PubChem CID18338302
Molecular FormulaC9H7Cl2F3O3S
Molecular Weight323.12 g/mol
Exact Mass321.94
IUPAC Nameethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H7Cl2F3O3S/c1-2-17-18(15,16)8-6(10)3-5(4-7(8)11)9(12,13)14/h3-4H,2H2,1H3
InChIKeyABODHERXHHITAU-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
CID 43835685
diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium
CID 6977612
chloroethane;[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-hydrazinylideneacetate
CID 157203688
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate
CID 174832456
3,5-dichloro-4-ethylsulfonylaniline
CID 106891277
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
CID 22618476
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170472079
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 22618401

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate (CID 18338302) is ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate is CCOS(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is ABODHERXHHITAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3O3S/c1-2-17-18(15,16)8-6(10)3-5(4-7(8)11)9(12,13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 323.12 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 18338302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).