1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid

C7H7F3O7S — CID 58352275

IUPAC1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
SMILESC=C(F)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H7F3O7S/c1-4(8)6(12)16-2-5(11)17-3-7(9,10)18(13,14)15/h1-3H2,(H,13,14,15)
InChIKeyRECRFWYUYYQNBE-UHFFFAOYSA-N
MW292.19 g/mol
LogP0.04
Rot. Bonds6

About 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid (PubChem CID 58352275) has the molecular formula C7H7F3O7S and a molecular weight of 292.19 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
PubChem CID58352275
Molecular FormulaC7H7F3O7S
Molecular Weight292.19 g/mol
Exact Mass291.99
IUPAC Name1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
SMILESC=C(F)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H7F3O7S/c1-4(8)6(12)16-2-5(11)17-3-7(9,10)18(13,14)15/h1-3H2,(H,13,14,15)
InChIKeyRECRFWYUYYQNBE-UHFFFAOYSA-N
XLogP0.04
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
(2-chlorosulfonyl-2,2-difluoroethyl) 2-fluoroprop-2-enoate
CID 123215032
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
CID 58352344
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate
CID 58352339
1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
CID 90328379
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-2,2-dimethylpropanoyl]oxyethanesulfonate
CID 58352355
1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
CID 163561958
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate
CID 58352371
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate
CID 58352359

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid (CID 58352275) is 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid is C=C(F)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid?
The InChIKey is RECRFWYUYYQNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O7S/c1-4(8)6(12)16-2-5(11)17-3-7(9,10)18(13,14)15/h1-3H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid has a molecular weight of 292.19 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 58352275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).