1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid

C10H11F7O5S — CID 89040641

IUPAC1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid
SMILESO=C(OC1CCC(C(F)(F)C(F)(F)F)CC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H11F7O5S/c11-8(12,10(15,16)17)5-1-3-6(4-2-5)22-7(18)9(13,14)23(19,20)21/h5-6H,1-4H2,(H,19,20,21)
InChIKeyYCIFUJXHSMYCJO-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.77
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid

1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid (PubChem CID 89040641) has the molecular formula C10H11F7O5S and a molecular weight of 376.25 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid
PubChem CID89040641
Molecular FormulaC10H11F7O5S
Molecular Weight376.25 g/mol
Exact Mass376.02
IUPAC Name1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid
SMILESO=C(OC1CCC(C(F)(F)C(F)(F)F)CC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H11F7O5S/c11-8(12,10(15,16)17)5-1-3-6(4-2-5)22-7(18)9(13,14)23(19,20)21/h5-6H,1-4H2,(H,19,20,21)
InChIKeyYCIFUJXHSMYCJO-UHFFFAOYSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.77
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-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid (CID 89040641) is 1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid is O=C(OC1CCC(C(F)(F)C(F)(F)F)CC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid?
The InChIKey is YCIFUJXHSMYCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O5S/c11-8(12,10(15,16)17)5-1-3-6(4-2-5)22-7(18)9(13,14)23(19,20)21/h5-6H,1-4H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid has a molecular weight of 376.25 g/mol, XLogP of 2.77, 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-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid is sourced from PubChem (CID 89040641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).