2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C49H62F12O10S2 — CID 155133061

About 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 155133061) has the molecular formula C49H62F12O10S2 and a molecular weight of 1103.13 g/mol. Its IUPAC name is 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 155133061
• Molecular Formula: C49H62F12O10S2
• Molecular Weight: 1103.13 g/mol
• Exact Mass: 1102.36
• IUPAC Name: 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c(C(C)CC2CCCC(c3cc(C4CCCCC4)cc(C4CCCCC4)c3C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C2)c1
• InChI: InChI=1S/C49H62F12O10S2/c1-27(2)34-21-36(28(3)4)40(42(62)70-44(46(50,51)52,47(53,54)55)25-72(64,65)66)37(22-34)29(5)19-30-13-12-18-33(20-30)39-24-35(31-14-8-6-9-15-31)23-38(32-16-10-7-11-17-32)41(39)43(63)71-45(48(56,57)58,49(59,60)61)26-73(67,68)69/h21-24,27-33H,6-20,25-26H2,1-5H3,(H,64,65,66)(H,67,68,69)
• InChIKey: HKNZOMQLKWWIRZ-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 161.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.13
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 155133061) is 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c(C(C)CC2CCCC(c3cc(C4CCCCC4)cc(C4CCCCC4)c3C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C2)c1.

What is the InChIKey of 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is HKNZOMQLKWWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62F12O10S2/c1-27(2)34-21-36(28(3)4)40(42(62)70-44(46(50,51)52,47(53,54)55)25-72(64,65)66)37(22-34)29(5)19-30-13-12-18-33(20-30)39-24-35(31-14-8-6-9-15-31)23-38(32-16-10-7-11-17-32)41(39)43(63)71-45(48(56,57)58,49(59,60)61)26-73(67,68)69/h21-24,27-33H,6-20,25-26H2,1-5H3,(H,64,65,66)(H,67,68,69).

What are the key properties of 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 1103.13 g/mol, XLogP of 14.31, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dicyclohexyl-6-[3-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonyl-3,5-di(propan-2-yl)phenyl]propyl]cyclohexyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 155133061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).