3-[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]benzenesulfonic acid;molecular iodine

C56H38F6I2O8S — CID 91206144

About 3-[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]benzenesulfonic acid;molecular iodine

3-[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]benzenesulfonic acid;molecular iodine (PubChem CID 91206144) has the molecular formula C56H38F6I2O8S and a molecular weight of 1238.77 g/mol. Its IUPAC name is 3-[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]benzenesulfonic acid;molecular iodine.

Molecular Properties

• Compound Name: 3-[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]benzenesulfonic acid;molecular iodine
• PubChem CID: 91206144
• Molecular Formula: C56H38F6I2O8S
• Molecular Weight: 1238.77 g/mol
• Exact Mass: 1238.03
• IUPAC Name: 3-[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]benzenesulfonic acid;molecular iodine
• SMILES: Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8cccc(S(=O)(=O)O)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.II
• InChI: InChI=1S/C56H38F6O8S.I2/c1-34-6-9-37(10-7-34)51(63)39-16-24-45(25-17-39)69-47-28-20-43(21-29-47)54(55(57,58)59,56(60,61)62)44-22-30-48(31-23-44)70-46-26-18-40(19-27-46)52(64)38-14-12-36(13-15-38)41-11-8-35(2)50(33-41)53(65)42-4-3-5-49(32-42)71(66,67)68;1-2/h3-33H,1-2H3,(H,66,67,68)
• InChIKey: TVVSKBNXMFSKGJ-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.77
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[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]benzenesulfonic acid;molecular iodine?

The IUPAC name of 3-[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]benzenesulfonic acid;molecular iodine (CID 91206144) is 3-[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]benzenesulfonic acid;molecular iodine.

What is the SMILES notation for 3-[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]benzenesulfonic acid;molecular iodine?

The canonical SMILES for 3-[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]benzenesulfonic acid;molecular iodine is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8cccc(S(=O)(=O)O)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.II.

What is the InChIKey of 3-[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]benzenesulfonic acid;molecular iodine?

The InChIKey is TVVSKBNXMFSKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F6O8S.I2/c1-34-6-9-37(10-7-34)51(63)39-16-24-45(25-17-39)69-47-28-20-43(21-29-47)54(55(57,58)59,56(60,61)62)44-22-30-48(31-23-44)70-46-26-18-40(19-27-46)52(64)38-14-12-36(13-15-38)41-11-8-35(2)50(33-41)53(65)42-4-3-5-49(32-42)71(66,67)68;1-2/h3-33H,1-2H3,(H,66,67,68);.

What are the key properties of 3-[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]benzenesulfonic acid;molecular iodine?

3-[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]benzenesulfonic acid;molecular iodine has a molecular weight of 1238.77 g/mol, XLogP of 15.68, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]benzenesulfonic acid;molecular iodine is sourced from PubChem (CID 91206144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).