[5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid

C57H49F6NO11S2 — CID 87914813

About [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid

[5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid (PubChem CID 87914813) has the molecular formula C57H49F6NO11S2 and a molecular weight of 1102.14 g/mol. Its IUPAC name is [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid
• PubChem CID: 87914813
• Molecular Formula: C57H49F6NO11S2
• Molecular Weight: 1102.14 g/mol
• Exact Mass: 1101.27
• IUPAC Name: [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid
• SMILES: COc1ccc(C(c2ccc(OC(C)(C)Oc3ccc(-c4ccc(Oc5cccc(C(C)(C)c6ccc(C(=O)c7ccc(C)c(CS(=O)(=O)O)c7)cc6S(=O)(=O)OC)c5C#N)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C57H49F6NO11S2/c1-35-11-12-38(31-40(35)34-76(66,67)68)52(65)39-17-30-49(51(32-39)77(69,70)72-7)53(2,3)48-9-8-10-50(47(48)33-64)73-44-22-13-36(14-23-44)37-15-24-45(25-16-37)74-54(4,5)75-46-28-20-42(21-29-46)55(56(58,59)60,57(61,62)63)41-18-26-43(71-6)27-19-41/h8-32H,34H2,1-7H3,(H,66,67,68)
• InChIKey: MWNZPEZLIIAWNP-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 175.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.14
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid?

The IUPAC name of [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid (CID 87914813) is [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid.

What is the SMILES notation for [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid?

The canonical SMILES for [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid is COc1ccc(C(c2ccc(OC(C)(C)Oc3ccc(-c4ccc(Oc5cccc(C(C)(C)c6ccc(C(=O)c7ccc(C)c(CS(=O)(=O)O)c7)cc6S(=O)(=O)OC)c5C#N)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid?

The InChIKey is MWNZPEZLIIAWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49F6NO11S2/c1-35-11-12-38(31-40(35)34-76(66,67)68)52(65)39-17-30-49(51(32-39)77(69,70)72-7)53(2,3)48-9-8-10-50(47(48)33-64)73-44-22-13-36(14-23-44)37-15-24-45(25-16-37)74-54(4,5)75-46-28-20-42(21-29-46)55(56(58,59)60,57(61,62)63)41-18-26-43(71-6)27-19-41/h8-32H,34H2,1-7H3,(H,66,67,68).

What are the key properties of [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid?

[5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid has a molecular weight of 1102.14 g/mol, XLogP of 13.22, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-[2-cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid is sourced from PubChem (CID 87914813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).