1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid

C5H3F7O5S — CID 59266970

IUPAC1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F7O5S/c6-3(7,18(14,15)16)1-17-2(13)4(8,9)5(10,11)12/h1H2,(H,14,15,16)
InChIKeyDTLDQAVTAARHJY-UHFFFAOYSA-N
MW308.13 g/mol
LogP1.21
Rot. Bonds4

About 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid

1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid (PubChem CID 59266970) has the molecular formula C5H3F7O5S and a molecular weight of 308.13 g/mol. Its IUPAC name is 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
PubChem CID59266970
Molecular FormulaC5H3F7O5S
Molecular Weight308.13 g/mol
Exact Mass307.96
IUPAC Name1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F7O5S/c6-3(7,18(14,15)16)1-17-2(13)4(8,9)5(10,11)12/h1H2,(H,14,15,16)
InChIKeyDTLDQAVTAARHJY-UHFFFAOYSA-N
XLogP1.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid (CID 59266970) is 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid?
The InChIKey is DTLDQAVTAARHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F7O5S/c6-3(7,18(14,15)16)1-17-2(13)4(8,9)5(10,11)12/h1H2,(H,14,15,16).
What are the key properties of 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid?
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid has a molecular weight of 308.13 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid is sourced from PubChem (CID 59266970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).