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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Related Compounds

MF-tricyclic
CID 127923
4-Mesylphenylacetic acid
CID 572345
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
3-(Methylsulfinyl)phenylacetic acid
CID 45925729
4-(Trifluoromethylsulfony)phenylacetic acid
CID 40427164
3-(Methylsulfonyl)phenylacetic acid
CID 2761035
2-(2-Methanesulfonylphenyl)acetic acid
CID 13689658
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
3-(4-Fluorophenyl)-4-(2-fluoro-4-methylsulfonylphenyl)-2,5-dihydro-2-furanone
CID 9946385
2-(4-Difluoromethanesulfonylphenyl)acetic acid
CID 53621890
2-[4-(2,2-Difluoroethanesulfonyl)phenyl]acetic acid
CID 54594523
Ethyl 2-(2-(chlorosulfonyl)phenyl)acetate
CID 64183290

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).