2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid

C6H8F2O4S — CID 87123479

IUPAC2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid
SMILESC=CCC(=O)OCC(F)(F)S(=O)O
InChIInChI=1S/C6H8F2O4S/c1-2-3-5(9)12-4-6(7,8)13(10)11/h2H,1,3-4H2,(H,10,11)
InChIKeyOMDCTOHDANNDMI-UHFFFAOYSA-N
MW214.19 g/mol
LogP0.92
Rot. Bonds5

About 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid

2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid (PubChem CID 87123479) has the molecular formula C6H8F2O4S and a molecular weight of 214.19 g/mol. Its IUPAC name is 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid.

Molecular Properties

Compound Name2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid
PubChem CID87123479
Molecular FormulaC6H8F2O4S
Molecular Weight214.19 g/mol
Exact Mass214.01
IUPAC Name2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid
SMILESC=CCC(=O)OCC(F)(F)S(=O)O
InChIInChI=1S/C6H8F2O4S/c1-2-3-5(9)12-4-6(7,8)13(10)11/h2H,1,3-4H2,(H,10,11)
InChIKeyOMDCTOHDANNDMI-UHFFFAOYSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 58112903
sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride
CID 173011787
azane;prop-2-enyl but-3-enoate
CID 88514758
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
sulfino 2-methylidenepent-4-enoate
CID 122573770
2-(2-hydroxyethoxy)ethyl but-3-enoate
CID 88640670
4-but-3-enoyloxybut-2-enoic acid
CID 123546814
[2,2-difluoro-3-(2-hydroxyacetyl)oxypropyl] 2-hydroxyacetate
CID 22506457
cyclohexylmethyl but-3-enoate
CID 142409081
benzyl but-3-enoate
CID 11019385
sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate
CID 59185156
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid?
The IUPAC name of 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid (CID 87123479) is 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid.
What is the SMILES notation for 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid?
The canonical SMILES for 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid is C=CCC(=O)OCC(F)(F)S(=O)O.
What is the InChIKey of 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid?
The InChIKey is OMDCTOHDANNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O4S/c1-2-3-5(9)12-4-6(7,8)13(10)11/h2H,1,3-4H2,(H,10,11).
What are the key properties of 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid?
2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid has a molecular weight of 214.19 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid is sourced from PubChem (CID 87123479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).