ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate

C11H12F2O4S — CID 118647248

IUPACethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H12F2O4S/c1-3-17-10(14)11(12,13)8-5-4-6-9(7-8)18(2,15)16/h4-7H,3H2,1-2H3
InChIKeyOQULTESYNIBZMQ-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.75
Rot. Bonds4

About ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate

ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate (PubChem CID 118647248) has the molecular formula C11H12F2O4S and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate
PubChem CID118647248
Molecular FormulaC11H12F2O4S
Molecular Weight278.28 g/mol
Exact Mass278.04
IUPAC Nameethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H12F2O4S/c1-3-17-10(14)11(12,13)8-5-4-6-9(7-8)18(2,15)16/h4-7H,3H2,1-2H3
InChIKeyOQULTESYNIBZMQ-UHFFFAOYSA-N
XLogP1.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate (CID 118647248) is ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate is CCOC(=O)C(F)(F)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate?
The InChIKey is OQULTESYNIBZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4S/c1-3-17-10(14)11(12,13)8-5-4-6-9(7-8)18(2,15)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate?
ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate has a molecular weight of 278.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-methylsulfonylphenyl)acetate is sourced from PubChem (CID 118647248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).