2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid

C9H10F4O7S — CID 58352279

IUPAC2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESC=CC(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H10F4O7S/c1-3-6(14)20-5(2)9(12,13)7(15)19-4-8(10,11)21(16,17)18/h3,5H,1,4H2,2H3,(H,16,17,18)
InChIKeyJJTUNGICRFJUJX-UHFFFAOYSA-N
MW338.23 g/mol
LogP0.76
Rot. Bonds7

About 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid

2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 58352279) has the molecular formula C9H10F4O7S and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID58352279
Molecular FormulaC9H10F4O7S
Molecular Weight338.23 g/mol
Exact Mass338.01
IUPAC Name2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESC=CC(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H10F4O7S/c1-3-6(14)20-5(2)9(12,13)7(15)19-4-8(10,11)21(16,17)18/h3,5H,1,4H2,2H3,(H,16,17,18)
InChIKeyJJTUNGICRFJUJX-UHFFFAOYSA-N
XLogP0.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 50.76
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid (CID 58352279) is 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid is C=CC(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is JJTUNGICRFJUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4O7S/c1-3-6(14)20-5(2)9(12,13)7(15)19-4-8(10,11)21(16,17)18/h3,5H,1,4H2,2H3,(H,16,17,18).
What are the key properties of 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid?
2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 338.23 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 58352279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).