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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide

C118H88F12LiO16S4+ — CID 157224354

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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide (PubChem CID 157224354) has the molecular formula C118H88F12LiO16S4+ and a molecular weight of 2125.17 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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide.

Molecular Properties

• Compound Name: 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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide
• PubChem CID: 157224354
• Molecular Formula: C118H88F12LiO16S4+
• Molecular Weight: 2125.17 g/mol
• Exact Mass: 2123.49
• IUPAC Name: 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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide
• SMILES: C=C1C=CC(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)=C[CH+]1.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+]
• InChI: InChI=1S/C59H44F6O8S2.C56H36F6O5S.C3H6O3S.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);3-33H,1H2,2H3;1-3H2;;/q;;;+1;-1/p+1
• InChIKey: WURSDGWEYYQRHP-UHFFFAOYSA-O
• XLogP: 26.73
• TPSA: 237.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.17
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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'}

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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide (CID 157224354) 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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide is C=C1C=CC(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)=C[CH+]1.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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide?

The InChIKey is WURSDGWEYYQRHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H44F6O8S2.C56H36F6O5S.C3H6O3S.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);3-33H,1H2,2H3;1-3H2;;/q;;;+1;-1/p+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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide has a molecular weight of 2125.17 g/mol, XLogP of 26.73, 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-methylidenecyclohexa-1,5-diene-1-carbonyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]phenyl]methanone;hydride;oxathiolane 2,2-dioxide is sourced from PubChem (CID 157224354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).