4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid

C60H36F14N2O8S — CID 58769528

About 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid

4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid (PubChem CID 58769528) has the molecular formula C60H36F14N2O8S and a molecular weight of 1210.99 g/mol. Its IUPAC name is 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid
• PubChem CID: 58769528
• Molecular Formula: C60H36F14N2O8S
• Molecular Weight: 1210.99 g/mol
• Exact Mass: 1210.20
• IUPAC Name: 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid
• SMILES: COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(C(c4ccc(Oc5cccc(-c6ccc(-c7cccc(C)c7C#N)c(C(=O)c7ccc(OCCCCS(=O)(=O)O)cc7)c6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C60H36F14N2O8S/c1-30-7-5-9-39(42(30)28-75)40-24-13-32(27-41(40)55(77)31-11-18-35(19-12-31)82-25-3-4-26-85(78,79)80)38-8-6-10-44(43(38)29-76)83-36-20-14-33(15-21-36)58(59(69,70)71,60(72,73)74)34-16-22-37(23-17-34)84-57-53(67)49(63)46(50(64)54(57)68)45-47(61)51(65)56(81-2)52(66)48(45)62/h5-24,27H,3-4,25-26H2,1-2H3,(H,78,79,80)
• InChIKey: XRBPBVIZNXIDNH-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 155.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.99
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid?

The IUPAC name of 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid (CID 58769528) is 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid?

The canonical SMILES for 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid is COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(C(c4ccc(Oc5cccc(-c6ccc(-c7cccc(C)c7C#N)c(C(=O)c7ccc(OCCCCS(=O)(=O)O)cc7)c6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2F)c(F)c1F.

What is the InChIKey of 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid?

The InChIKey is XRBPBVIZNXIDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F14N2O8S/c1-30-7-5-9-39(42(30)28-75)40-24-13-32(27-41(40)55(77)31-11-18-35(19-12-31)82-25-3-4-26-85(78,79)80)38-8-6-10-44(43(38)29-76)83-36-20-14-33(15-21-36)58(59(69,70)71,60(72,73)74)34-16-22-37(23-17-34)84-57-53(67)49(63)46(50(64)54(57)68)45-47(61)51(65)56(81-2)52(66)48(45)62/h5-24,27H,3-4,25-26H2,1-2H3,(H,78,79,80).

What are the key properties of 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid?

4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid has a molecular weight of 1210.99 g/mol, XLogP of 16.13, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]butane-1-sulfonic acid is sourced from PubChem (CID 58769528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).