2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane

C28H29F4O5PS2 — CID 171922847

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane
SMILESCS(=O)(=O)c1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C19H17O2PS.C9H12F4O3S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-15H,1H3;5-7H,1-4H2,(H,14,15,16)
InChIKeyKFKUAHHEGZANJE-UHFFFAOYSA-N
MW616.64 g/mol
LogP5.39
Rot. Bonds7

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane (PubChem CID 171922847) has the molecular formula C28H29F4O5PS2 and a molecular weight of 616.64 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane
PubChem CID171922847
Molecular FormulaC28H29F4O5PS2
Molecular Weight616.64 g/mol
Exact Mass616.11
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane
SMILESCS(=O)(=O)c1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C19H17O2PS.C9H12F4O3S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-15H,1H3;5-7H,1-4H2,(H,14,15,16)
InChIKeyKFKUAHHEGZANJE-UHFFFAOYSA-N
XLogP5.39
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane with MolForge

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Related Compounds

CID 162622155
CID 162622155
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171929353
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium
CID 159102390
2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane
CID 163297766
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium
CID 87903062
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
CID 87656005

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane (CID 171922847) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane is CS(=O)(=O)c1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane?
The InChIKey is KFKUAHHEGZANJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O2PS.C9H12F4O3S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-15H,1H3;5-7H,1-4H2,(H,14,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane has a molecular weight of 616.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane is sourced from PubChem (CID 171922847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).