[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate

C49H32F22O6S4 — CID 139958794

IUPAC[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate
SMILESCc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)(c2ccccc2)c2ccccc2)cc1.O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H17F11O3S2.C24H15F11O3S2/c1-16-12-14-19(15-13-16)40(17-8-4-2-5-9-17,18-10-6-3-7-11-18)39-41(37,38)25(36)23(32,33)21(28,29)20(26,27)22(30,31)24(25,34)35;25-19(26)20(27,28)22(31,32)24(35,23(33,34)21(19,29)30)40(36,37)38-39(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-15H,1H3;1-15H
InChIKeyIIUKFKXSXUJDKP-UHFFFAOYSA-N
MW1263.01 g/mol
LogP16.48
Rot. Bonds12

About [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate

[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate (PubChem CID 139958794) has the molecular formula C49H32F22O6S4 and a molecular weight of 1263.01 g/mol. Its IUPAC name is [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate
PubChem CID139958794
Molecular FormulaC49H32F22O6S4
Molecular Weight1263.01 g/mol
Exact Mass1262.07
IUPAC Name[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate
SMILESCc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)(c2ccccc2)c2ccccc2)cc1.O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H17F11O3S2.C24H15F11O3S2/c1-16-12-14-19(15-13-16)40(17-8-4-2-5-9-17,18-10-6-3-7-11-18)39-41(37,38)25(36)23(32,33)21(28,29)20(26,27)22(30,31)24(25,34)35;25-19(26)20(27,28)22(31,32)24(35,23(33,34)21(19,29)30)40(36,37)38-39(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-15H,1H3;1-15H
InChIKeyIIUKFKXSXUJDKP-UHFFFAOYSA-N
XLogP16.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.01
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate with MolForge

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Related Compounds

Tris(4-tert-butylphenyl)sulfonium perfluorobutanesulfonate
CID 16216937
(4-Cyclohexylphenyl)(diphenyl)sulfanium nonafluorobutane-1-sulfonate
CID 21863813
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
1,4-Bis(p-tolylsulfonyl)-2,3,5,6-tetrafluorobenzene
CID 562911
Diphenyl(4-methylphenyl)sulfonium nonafluorobutanesulfonate
CID 21863628
Tri-p-tolylsulfonium Trifluoromethanesulfonate
CID 21863653
(4-Methylphenyl)diphenylsulfanium tridecafluorohexane-1-sulfonate
CID 23133097
Bis(4-methylphenyl)(phenyl)sulfanium tridecafluorohexane-1-sulfonate
CID 23133168
[(4-Methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 2782341
1,3,5-Tris(4-(4-fluorophenylsulfonyl)phenyl)benzene
CID 71170046
Bis[4-(diphenylsulfonio)phenyl]sulfide triflate
CID 129689337
Sulfonium, (thiodi-4,1-phenylene)bis[diphenyl-, salt with perfluorohexanesulfonic acid (1:2)
CID 165362334

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate?
The IUPAC name of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate (CID 139958794) is [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate.
What is the SMILES notation for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate?
The canonical SMILES for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate is Cc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)(c2ccccc2)c2ccccc2)cc1.O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate?
The InChIKey is IIUKFKXSXUJDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F11O3S2.C24H15F11O3S2/c1-16-12-14-19(15-13-16)40(17-8-4-2-5-9-17,18-10-6-3-7-11-18)39-41(37,38)25(36)23(32,33)21(28,29)20(26,27)22(30,31)24(25,34)35;25-19(26)20(27,28)22(31,32)24(35,23(33,34)21(19,29)30)40(36,37)38-39(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-15H,1H3;1-15H.
What are the key properties of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate?
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate has a molecular weight of 1263.01 g/mol, XLogP of 16.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate;(triphenyl-λ4-sulfanyl) 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate is sourced from PubChem (CID 139958794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).