2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium

C28H29F2O6S2+ — CID 86642222

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C10H14F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h1-14H;6-8H,1-5H2,(H,14,15,16)/p+1
InChIKeyGPBCGIDWSHYGMD-UHFFFAOYSA-O
MW563.66 g/mol
LogP5.93
Rot. Bonds7

About 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium (PubChem CID 86642222) has the molecular formula C28H29F2O6S2+ and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
PubChem CID86642222
Molecular FormulaC28H29F2O6S2+
Molecular Weight563.66 g/mol
Exact Mass563.14
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C10H14F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h1-14H;6-8H,1-5H2,(H,14,15,16)/p+1
InChIKeyGPBCGIDWSHYGMD-UHFFFAOYSA-O
XLogP5.93
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium (CID 86642222) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium is O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The InChIKey is GPBCGIDWSHYGMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14OS.C10H14F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h1-14H;6-8H,1-5H2,(H,14,15,16)/p+1.
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium has a molecular weight of 563.66 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 86642222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).