1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid

C10H10F2O9S — CID 90328909

IUPAC1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
SMILESC=C(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1CCOC1=O
InChIInChI=1S/C10H10F2O9S/c1-5(7(13)21-6-2-3-19-8(6)14)4-20-9(15)10(11,12)22(16,17)18/h6H,1-4H2,(H,16,17,18)
InChIKeyOTIKJYQHVUNERS-UHFFFAOYSA-N
MW344.24 g/mol
LogP-0.57
Rot. Bonds6

About 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid (PubChem CID 90328909) has the molecular formula C10H10F2O9S and a molecular weight of 344.24 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
PubChem CID90328909
Molecular FormulaC10H10F2O9S
Molecular Weight344.24 g/mol
Exact Mass344.00
IUPAC Name1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
SMILESC=C(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1CCOC1=O
InChIInChI=1S/C10H10F2O9S/c1-5(7(13)21-6-2-3-19-8(6)14)4-20-9(15)10(11,12)22(16,17)18/h6H,1-4H2,(H,16,17,18)
InChIKeyOTIKJYQHVUNERS-UHFFFAOYSA-N
XLogP-0.57
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
CID 140679944
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
CID 88942468
ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 88997909
(2-oxooxolan-3-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225852
1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764
1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
CID 129190016
3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid
CID 90246285
3-prop-1-en-2-yloxyoxolan-2-one
CID 145146780
2-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 20643849
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
CID 118231716

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid (CID 90328909) is 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid is C=C(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1CCOC1=O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The InChIKey is OTIKJYQHVUNERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O9S/c1-5(7(13)21-6-2-3-19-8(6)14)4-20-9(15)10(11,12)22(16,17)18/h6H,1-4H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid has a molecular weight of 344.24 g/mol, XLogP of -0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid is sourced from PubChem (CID 90328909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).