2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate

C9H9F4O7S- — CID 58352278

IUPAC2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate
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)/p-1
InChIKeyJJTUNGICRFJUJX-UHFFFAOYSA-M
MW337.22 g/mol
LogP0.42
Rot. Bonds7

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

2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate (PubChem CID 58352278) has the molecular formula C9H9F4O7S- and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate
PubChem CID58352278
Molecular FormulaC9H9F4O7S-
Molecular Weight337.22 g/mol
Exact Mass337.00
IUPAC Name2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate
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)/p-1
InChIKeyJJTUNGICRFJUJX-UHFFFAOYSA-M
XLogP0.42
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-difluoroethanesulfonate?
The IUPAC name of 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate (CID 58352278) is 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate 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-difluoroethanesulfonate?
The InChIKey is JJTUNGICRFJUJX-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate?
2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate has a molecular weight of 337.22 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 58352278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).