1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate

C12H12F5O9S- — CID 140614302

IUPAC1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)OCC(C)=O)C(F)(F)F
InChIInChI=1S/C12H13F5O9S/c1-6(2)8(19)26-11(12(15,16)17,9(20)24-4-7(3)18)25-5-10(13,14)27(21,22)23/h1,4-5H2,2-3H3,(H,21,22,23)/p-1
InChIKeyITDAROGWIVHGEW-UHFFFAOYSA-M
MW427.28 g/mol
LogP0.65
Rot. Bonds9

About 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate

1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate (PubChem CID 140614302) has the molecular formula C12H12F5O9S- and a molecular weight of 427.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
PubChem CID140614302
Molecular FormulaC12H12F5O9S-
Molecular Weight427.28 g/mol
Exact Mass427.01
IUPAC Name1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)OCC(C)=O)C(F)(F)F
InChIInChI=1S/C12H13F5O9S/c1-6(2)8(19)26-11(12(15,16)17,9(20)24-4-7(3)18)25-5-10(13,14)27(21,22)23/h1,4-5H2,2-3H3,(H,21,22,23)/p-1
InChIKeyITDAROGWIVHGEW-UHFFFAOYSA-M
XLogP0.65
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate (CID 140614302) is 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate is C=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)OCC(C)=O)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate?
The InChIKey is ITDAROGWIVHGEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F5O9S/c1-6(2)8(19)26-11(12(15,16)17,9(20)24-4-7(3)18)25-5-10(13,14)27(21,22)23/h1,4-5H2,2-3H3,(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate?
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate has a molecular weight of 427.28 g/mol, XLogP of 0.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate is sourced from PubChem (CID 140614302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).