ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate

C11H12F2O5S — CID 66453713

IUPACethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H12F2O5S/c1-3-17-10(14)11(12,13)18-8-4-6-9(7-5-8)19(2,15)16/h4-7H,3H2,1-2H3
InChIKeyBEXSYUPPKHPFIZ-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.62
Rot. Bonds5

About ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate

ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate (PubChem CID 66453713) has the molecular formula C11H12F2O5S and a molecular weight of 294.28 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate
PubChem CID66453713
Molecular FormulaC11H12F2O5S
Molecular Weight294.28 g/mol
Exact Mass294.04
IUPAC Nameethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H12F2O5S/c1-3-17-10(14)11(12,13)18-8-4-6-9(7-5-8)19(2,15)16/h4-7H,3H2,1-2H3
InChIKeyBEXSYUPPKHPFIZ-UHFFFAOYSA-N
XLogP1.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate (CID 66453713) is ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate is CCOC(=O)C(F)(F)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate?
The InChIKey is BEXSYUPPKHPFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5S/c1-3-17-10(14)11(12,13)18-8-4-6-9(7-5-8)19(2,15)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate?
ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate has a molecular weight of 294.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate is sourced from PubChem (CID 66453713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).