1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate

C9H10F3O7S- — CID 58352371

IUPAC1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate
SMILESC=C(F)C(=O)OC(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H11F3O7S/c1-5(19-8(14)6(2)10)3-7(13)18-4-9(11,12)20(15,16)17/h5H,2-4H2,1H3,(H,15,16,17)/p-1
InChIKeyJKHMWBFBJYCRGA-UHFFFAOYSA-M
MW319.23 g/mol
LogP0.47
Rot. Bonds7

About 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate

1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate (PubChem CID 58352371) has the molecular formula C9H10F3O7S- and a molecular weight of 319.23 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate
PubChem CID58352371
Molecular FormulaC9H10F3O7S-
Molecular Weight319.23 g/mol
Exact Mass319.01
IUPAC Name1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate
SMILESC=C(F)C(=O)OC(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H11F3O7S/c1-5(19-8(14)6(2)10)3-7(13)18-4-9(11,12)20(15,16)17/h5H,2-4H2,1H3,(H,15,16,17)/p-1
InChIKeyJKHMWBFBJYCRGA-UHFFFAOYSA-M
XLogP0.47
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 50.47
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 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate (CID 58352371) is 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate is C=C(F)C(=O)OC(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate?
The InChIKey is JKHMWBFBJYCRGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11F3O7S/c1-5(19-8(14)6(2)10)3-7(13)18-4-9(11,12)20(15,16)17/h5H,2-4H2,1H3,(H,15,16,17)/p-1.
What are the key properties of 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate?
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate has a molecular weight of 319.23 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate is sourced from PubChem (CID 58352371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).