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

C8H8F3O7S- — CID 58352312

IUPAC1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate
SMILESC=C(F)C(=O)OC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H9F3O7S/c1-4(9)6(12)18-5(2)7(13)17-3-8(10,11)19(14,15)16/h5H,1,3H2,2H3,(H,14,15,16)/p-1
InChIKeyWVIVSTCSRVVQLK-UHFFFAOYSA-M
MW305.21 g/mol
LogP0.08
Rot. Bonds6

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

1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate (PubChem CID 58352312) has the molecular formula C8H8F3O7S- and a molecular weight of 305.21 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate
PubChem CID58352312
Molecular FormulaC8H8F3O7S-
Molecular Weight305.21 g/mol
Exact Mass304.99
IUPAC Name1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate
SMILESC=C(F)C(=O)OC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H9F3O7S/c1-4(9)6(12)18-5(2)7(13)17-3-8(10,11)19(14,15)16/h5H,1,3H2,2H3,(H,14,15,16)/p-1
InChIKeyWVIVSTCSRVVQLK-UHFFFAOYSA-M
XLogP0.08
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 50.08
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-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate (CID 58352312) is 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate is C=C(F)C(=O)OC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate?
The InChIKey is WVIVSTCSRVVQLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9F3O7S/c1-4(9)6(12)18-5(2)7(13)17-3-8(10,11)19(14,15)16/h5H,1,3H2,2H3,(H,14,15,16)/p-1.
What are the key properties of 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate?
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate has a molecular weight of 305.21 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate is sourced from PubChem (CID 58352312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).