2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid

C10H18F2O5S — CID 58021572

IUPAC2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCCCC(CC)COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-3-5-6-8(4-2)7-17-9(13)10(11,12)18(14,15)16/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyNADLGMLIIPKVCX-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.23
Rot. Bonds8

About 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid

2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58021572) has the molecular formula C10H18F2O5S and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58021572
Molecular FormulaC10H18F2O5S
Molecular Weight288.31 g/mol
Exact Mass288.08
IUPAC Name2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCCCC(CC)COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-3-5-6-8(4-2)7-17-9(13)10(11,12)18(14,15)16/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyNADLGMLIIPKVCX-UHFFFAOYSA-N
XLogP2.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 14598735
5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid
CID 175565201
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 87194850
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 58021572) is 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid is CCCCC(CC)COC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is NADLGMLIIPKVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O5S/c1-3-5-6-8(4-2)7-17-9(13)10(11,12)18(14,15)16/h8H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 288.31 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58021572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).