2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid

C11H12F2O5S — CID 118646945

IUPAC2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid
SMILESCS(=O)(=O)CCOc1cccc(C(F)(F)C(=O)O)c1
InChIInChI=1S/C11H12F2O5S/c1-19(16,17)6-5-18-9-4-2-3-8(7-9)11(12,13)10(14)15/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyLBYPHXHKYYZGAO-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.29
Rot. Bonds6

About 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid

2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid (PubChem CID 118646945) has the molecular formula C11H12F2O5S and a molecular weight of 294.27 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid
PubChem CID118646945
Molecular FormulaC11H12F2O5S
Molecular Weight294.27 g/mol
Exact Mass294.04
IUPAC Name2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid
SMILESCS(=O)(=O)CCOc1cccc(C(F)(F)C(=O)O)c1
InChIInChI=1S/C11H12F2O5S/c1-19(16,17)6-5-18-9-4-2-3-8(7-9)11(12,13)10(14)15/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyLBYPHXHKYYZGAO-UHFFFAOYSA-N
XLogP1.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
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2-(3-tert-butylphenyl)-2,2-difluoroacetic acid
CID 105425731
3-(2-methylsulfonylethoxy)benzenesulfonyl chloride
CID 62499411
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
1-methylsulfonyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906345
2,2-difluoro-2-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]acetamide
CID 155796910
2,2-difluoro-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]acetic acid
CID 162738000
1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616101
N-[3-(2-methylsulfonylethoxy)phenyl]-2-phenylsulfanylacetamide
CID 47091982
2,2-difluoro-2-[4-(2-methoxyethoxy)phenyl]acetic acid
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3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid (CID 118646945) is 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid is CS(=O)(=O)CCOc1cccc(C(F)(F)C(=O)O)c1.
What is the InChIKey of 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid?
The InChIKey is LBYPHXHKYYZGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5S/c1-19(16,17)6-5-18-9-4-2-3-8(7-9)11(12,13)10(14)15/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid?
2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid has a molecular weight of 294.27 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid is sourced from PubChem (CID 118646945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).