6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C66H44F6O12S2 — CID 58769499

About 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 58769499) has the molecular formula C66H44F6O12S2 and a molecular weight of 1207.19 g/mol. Its IUPAC name is 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 58769499
• Molecular Formula: C66H44F6O12S2
• Molecular Weight: 1207.19 g/mol
• Exact Mass: 1206.22
• IUPAC Name: 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc%10cc(S(=O)(=O)O)cc(SOOO)c%10c9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C66H44F6O12S2/c1-39-3-6-42(7-4-39)61(73)44-13-24-51(25-14-44)80-54-31-20-49(21-32-54)64(65(67,68)69,66(70,71)72)50-22-33-55(34-23-50)81-52-26-15-45(16-27-52)62(74)43-11-9-41(10-12-43)47-8-5-40(2)58(36-47)63(75)46-17-28-53(29-18-46)82-56-30-19-48-35-57(86(77,78)79)38-60(59(48)37-56)85-84-83-76/h3-38,76H,1-2H3,(H,77,78,79)
• InChIKey: RXMPWMJHDZIYLJ-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.19
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 58769499) is 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc%10cc(S(=O)(=O)O)cc(SOOO)c%10c9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is RXMPWMJHDZIYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44F6O12S2/c1-39-3-6-42(7-4-39)61(73)44-13-24-51(25-14-44)80-54-31-20-49(21-32-54)64(65(67,68)69,66(70,71)72)50-22-33-55(34-23-50)81-52-26-15-45(16-27-52)62(74)43-11-9-41(10-12-43)47-8-5-40(2)58(36-47)63(75)46-17-28-53(29-18-46)82-56-30-19-48-35-57(86(77,78)79)38-60(59(48)37-56)85-84-83-76/h3-38,76H,1-2H3,(H,77,78,79).

What are the key properties of 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 1207.19 g/mol, XLogP of 17.28, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 58769499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).