(4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane

C32H33F4OS+ — CID 157069609

IUPAC(4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESFC(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C14H18F4/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;15-13(16)14(17,18)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-14H;6-13H,1-5H2/p+1
InChIKeyACGRGFPOIWWUTA-UHFFFAOYSA-O
MW541.67 g/mol
LogP8.69
Rot. Bonds5

About (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane

(4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 157069609) has the molecular formula C32H33F4OS+ and a molecular weight of 541.67 g/mol. Its IUPAC name is (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name(4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID157069609
Molecular FormulaC32H33F4OS+
Molecular Weight541.67 g/mol
Exact Mass541.22
IUPAC Name(4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESFC(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C14H18F4/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;15-13(16)14(17,18)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-14H;6-13H,1-5H2/p+1
InChIKeyACGRGFPOIWWUTA-UHFFFAOYSA-O
XLogP8.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)
CID 159391182
bis(4-hydroxyphenyl)-phenylsulfanium
CID 14453763
bis(4-hydroxyphenyl)-phenylsulfanium hexafluorophosphate
CID 23132993
6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium
CID 157337896
4-(1,1,1,2,3,3-hexafluorobutan-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 89368912
2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate
CID 20736138
(1R,2S,3S,6S,7S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 130857696
4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 565737
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 139974569
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
CID 22023924
bis(4-hydroxyphenyl)-phenylsulfanium;(4-cyclopentyloxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158702887

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane (CID 157069609) is (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane is FC(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is ACGRGFPOIWWUTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14OS.C14H18F4/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;15-13(16)14(17,18)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-14H;6-13H,1-5H2/p+1.
What are the key properties of (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
(4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 541.67 g/mol, XLogP of 8.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 157069609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).