1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid

C8H10F2O7S — CID 58491434

IUPAC1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OC(C)OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H10F2O7S/c1-4(2)6(11)16-5(3)17-7(12)8(9,10)18(13,14)15/h5H,1H2,2-3H3,(H,13,14,15)
InChIKeySJWDKTXFFCSGGC-UHFFFAOYSA-N
MW288.22 g/mol
LogP0.48
Rot. Bonds5

About 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid (PubChem CID 58491434) has the molecular formula C8H10F2O7S and a molecular weight of 288.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
PubChem CID58491434
Molecular FormulaC8H10F2O7S
Molecular Weight288.22 g/mol
Exact Mass288.01
IUPAC Name1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OC(C)OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H10F2O7S/c1-4(2)6(11)16-5(3)17-7(12)8(9,10)18(13,14)15/h5H,1H2,2-3H3,(H,13,14,15)
InChIKeySJWDKTXFFCSGGC-UHFFFAOYSA-N
XLogP0.48
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid (CID 58491434) is 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid is C=C(C)C(=O)OC(C)OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid?
The InChIKey is SJWDKTXFFCSGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O7S/c1-4(2)6(11)16-5(3)17-7(12)8(9,10)18(13,14)15/h5H,1H2,2-3H3,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid has a molecular weight of 288.22 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 58491434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).