ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate

C11H10ClF3O4S — CID 54038790

IUPACethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H10ClF3O4S/c1-2-19-10(16)6-7-3-4-9(8(12)5-7)20(17,18)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyLKVWHRHPCHSGSI-UHFFFAOYSA-N
MW330.71 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate

ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate (PubChem CID 54038790) has the molecular formula C11H10ClF3O4S and a molecular weight of 330.71 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate
PubChem CID54038790
Molecular FormulaC11H10ClF3O4S
Molecular Weight330.71 g/mol
Exact Mass329.99
IUPAC Nameethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H10ClF3O4S/c1-2-19-10(16)6-7-3-4-9(8(12)5-7)20(17,18)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyLKVWHRHPCHSGSI-UHFFFAOYSA-N
XLogP2.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.71
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate (CID 54038790) is ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate is CCOC(=O)Cc1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate?
The InChIKey is LKVWHRHPCHSGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O4S/c1-2-19-10(16)6-7-3-4-9(8(12)5-7)20(17,18)11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate?
ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate has a molecular weight of 330.71 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate is sourced from PubChem (CID 54038790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).