5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid

C51H33F12NO12S3 — CID 58755472

About 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid

5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid (PubChem CID 58755472) has the molecular formula C51H33F12NO12S3 and a molecular weight of 1176.00 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid
• PubChem CID: 58755472
• Molecular Formula: C51H33F12NO12S3
• Molecular Weight: 1176.00 g/mol
• Exact Mass: 1175.10
• IUPAC Name: 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid
• SMILES: COc1ccc(C(c2ccc(Oc3cccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(S(=O)(=O)O)c7)cc6SOOO)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C51H33F12NO12S3/c1-29-6-23-39(27-45(29)79(68,69)70)78(66,67)38-24-25-43(44(26-38)77-76-75-65)74-37-21-13-33(14-22-37)47(50(58,59)60,51(61,62)63)32-11-19-36(20-12-32)73-42-5-3-4-41(40(42)28-64)72-35-17-9-31(10-18-35)46(48(52,53)54,49(55,56)57)30-7-15-34(71-2)16-8-30/h3-27,65H,1-2H3,(H,68,69,70)
• InChIKey: NBJKHCJDLZRYMQ-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 187.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.00
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid?

The IUPAC name of 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid (CID 58755472) is 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid is COc1ccc(C(c2ccc(Oc3cccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(S(=O)(=O)O)c7)cc6SOOO)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid?

The InChIKey is NBJKHCJDLZRYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33F12NO12S3/c1-29-6-23-39(27-45(29)79(68,69)70)78(66,67)38-24-25-43(44(26-38)77-76-75-65)74-37-21-13-33(14-22-37)47(50(58,59)60,51(61,62)63)32-11-19-36(20-12-32)73-42-5-3-4-41(40(42)28-64)72-35-17-9-31(10-18-35)46(48(52,53)54,49(55,56)57)30-7-15-34(71-2)16-8-30/h3-27,65H,1-2H3,(H,68,69,70).

What are the key properties of 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid?

5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid has a molecular weight of 1176.00 g/mol, XLogP of 14.58, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid is sourced from PubChem (CID 58755472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).