[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate

C28H28F4O4S2 — CID 159610964

IUPAC[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate
SMILESCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccc(OC3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C25H25OS.C3H4F4O3S/c1-3-7-22(8-4-1)27(23-9-5-2-6-10-23)24-15-13-21(14-16-24)26-25-18-19-11-12-20(25)17-19;1-2(4,5)3(6,7)11(8,9)10/h1-10,13-16,19-20,25H,11-12,17-18H2;1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMMRLICITXUARNP-UHFFFAOYSA-M
MW568.65 g/mol
LogP7.13
Rot. Bonds7

About [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate

[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate (PubChem CID 159610964) has the molecular formula C28H28F4O4S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate
PubChem CID159610964
Molecular FormulaC28H28F4O4S2
Molecular Weight568.65 g/mol
Exact Mass568.14
IUPAC Name[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate
SMILESCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccc(OC3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C25H25OS.C3H4F4O3S/c1-3-7-22(8-4-1)27(23-9-5-2-6-10-23)24-15-13-21(14-16-24)26-25-18-19-11-12-20(25)17-19;1-2(4,5)3(6,7)11(8,9)10/h1-10,13-16,19-20,25H,11-12,17-18H2;1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMMRLICITXUARNP-UHFFFAOYSA-M
XLogP7.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Fluoro-4-[[4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481347
Benzene, 1,1'-sulfonylbis[4-[3-(trifluoromethyl)phenoxy]-
CID 19987043
1-(1,1,2,2,2-Pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 19987055
(4-Ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023932
(4-Butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22316225
(4-Butoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23132941
[(4-Butoxyphenyl)-diphenyl-lambda4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484717
[Bis(4-ethoxyphenyl)-(4-methylphenyl)-lambda4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139913095
[(4-Methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate
CID 139958787
[Tris(4-methoxyphenyl)-lambda4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate
CID 139958793
[Bis(4-ethoxyphenyl)-(4-fluorophenyl)-lambda4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 139997911
[[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 140015511

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate?
The IUPAC name of [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate (CID 159610964) is [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate?
The canonical SMILES for [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate is CC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccc(OC3CC4CCC3C4)cc2)cc1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate?
The InChIKey is MMRLICITXUARNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25OS.C3H4F4O3S/c1-3-7-22(8-4-1)27(23-9-5-2-6-10-23)24-15-13-21(14-16-24)26-25-18-19-11-12-20(25)17-19;1-2(4,5)3(6,7)11(8,9)10/h1-10,13-16,19-20,25H,11-12,17-18H2;1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate?
[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate has a molecular weight of 568.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate is sourced from PubChem (CID 159610964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).