2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid

C10H10F2O5S — CID 140653925

IUPAC2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C10H10F2O5S/c1-2-7-3-5-8(6-4-7)17-9(13)10(11,12)18(14,15)16/h3-6H,2H2,1H3,(H,14,15,16)
InChIKeyXUGRHSXCLJUPCO-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.63
Rot. Bonds4

About 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid

2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 140653925) has the molecular formula C10H10F2O5S and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID140653925
Molecular FormulaC10H10F2O5S
Molecular Weight280.25 g/mol
Exact Mass280.02
IUPAC Name2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C10H10F2O5S/c1-2-7-3-5-8(6-4-7)17-9(13)10(11,12)18(14,15)16/h3-6H,2H2,1H3,(H,14,15,16)
InChIKeyXUGRHSXCLJUPCO-UHFFFAOYSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
CID 71671873
1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
CID 159370302
2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 167356447
1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid
CID 174250302
1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid
CID 167060607
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
(4-ethylphenyl) carbamate
CID 1269945
(4-ethylphenyl) hydrogen sulfate;hydrate
CID 141479577
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 163055071
(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 163055073
2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 159659765

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 140653925) is 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid is CCc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is XUGRHSXCLJUPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O5S/c1-2-7-3-5-8(6-4-7)17-9(13)10(11,12)18(14,15)16/h3-6H,2H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 280.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 140653925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).