lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide

C119H93F12LiO16S4 — CID 161221985

IUPAClithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide
SMILESC.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(SCCCS(=O)(=O)O)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.O=S1(=O)CCCO1.[H-].[Li+]
InChIInChI=1S/C59H44F6O8S2.C56H38F6O5S.C3H6O3S.CH4.Li.H/c1-37-4-7-40(8-5-37)54(66)42-14-24-48(25-15-42)72-50-28-20-46(21-29-50)57(58(60,61)62,59(63,64)65)47-22-30-51(31-23-47)73-49-26-16-43(17-27-49)55(67)41-12-10-39(11-13-41)45-9-6-38(2)53(36-45)56(68)44-18-32-52(33-19-44)74-34-3-35-75(69,70)71;1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41;4-7(5)3-1-2-6-7;;;/h4-33,36H,3,34-35H2,1-2H3,(H,69,70,71);3-33,68H,1-2H3;1-3H2;1H4;;/q;;;;+1;-1
InChIKeyILRHWZCPUYUKOU-UHFFFAOYSA-N
MW2142.22 g/mol
LogP27.47
Rot. Bonds31

About lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide

lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide (PubChem CID 161221985) has the molecular formula C119H93F12LiO16S4 and a molecular weight of 2142.22 g/mol. Its IUPAC name is lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide.

Molecular Properties

Compound Namelithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide
PubChem CID161221985
Molecular FormulaC119H93F12LiO16S4
Molecular Weight2142.22 g/mol
Exact Mass2140.53
IUPAC Namelithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide
SMILESC.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(SCCCS(=O)(=O)O)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.O=S1(=O)CCCO1.[H-].[Li+]
InChIInChI=1S/C59H44F6O8S2.C56H38F6O5S.C3H6O3S.CH4.Li.H/c1-37-4-7-40(8-5-37)54(66)42-14-24-48(25-15-42)72-50-28-20-46(21-29-50)57(58(60,61)62,59(63,64)65)47-22-30-51(31-23-47)73-49-26-16-43(17-27-49)55(67)41-12-10-39(11-13-41)45-9-6-38(2)53(36-45)56(68)44-18-32-52(33-19-44)74-34-3-35-75(69,70)71;1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41;4-7(5)3-1-2-6-7;;;/h4-33,36H,3,34-35H2,1-2H3,(H,69,70,71);3-33,68H,1-2H3;1-3H2;1H4;;/q;;;;+1;-1
InChIKeyILRHWZCPUYUKOU-UHFFFAOYSA-N
XLogP27.47
TPSA237.08 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002142.22
LogP ≤ 527.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide with MolForge

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Related Compounds

[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
[5-[4-[4-[1-[4-(Methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid
CID 58185859
[5-[3-Methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid
CID 58185860
[5-[3-Methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid
CID 58185888
[5-[4-[4-(4-Methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
CID 58185893
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58658211
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]propane-1-sulfonic acid
CID 58693252
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]butane-1-sulfonic acid
CID 58693253
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693255
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693258
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
CID 58693268
CID 58693268

Frequently Asked Questions

What is the IUPAC name of lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide?
The IUPAC name of lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide (CID 161221985) is lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide.
What is the SMILES notation for lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide?
The canonical SMILES for lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide is C.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(SCCCS(=O)(=O)O)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.O=S1(=O)CCCO1.[H-].[Li+].
What is the InChIKey of lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide?
The InChIKey is ILRHWZCPUYUKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44F6O8S2.C56H38F6O5S.C3H6O3S.CH4.Li.H/c1-37-4-7-40(8-5-37)54(66)42-14-24-48(25-15-42)72-50-28-20-46(21-29-50)57(58(60,61)62,59(63,64)65)47-22-30-51(31-23-47)73-49-26-16-43(17-27-49)55(67)41-12-10-39(11-13-41)45-9-6-38(2)53(36-45)56(68)44-18-32-52(33-19-44)74-34-3-35-75(69,70)71;1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41;4-7(5)3-1-2-6-7;;;/h4-33,36H,3,34-35H2,1-2H3,(H,69,70,71);3-33,68H,1-2H3;1-3H2;1H4;;/q;;;;+1;-1.
What are the key properties of lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide?
lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide has a molecular weight of 2142.22 g/mol, XLogP of 27.47, 31 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid;[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;hydride;methane;oxathiolane 2,2-dioxide is sourced from PubChem (CID 161221985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).