5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid

C41H25F7O8S — CID 58480905

About 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid

5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid (PubChem CID 58480905) has the molecular formula C41H25F7O8S and a molecular weight of 810.70 g/mol. Its IUPAC name is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid
• PubChem CID: 58480905
• Molecular Formula: C41H25F7O8S
• Molecular Weight: 810.70 g/mol
• Exact Mass: 810.12
• IUPAC Name: 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid
• SMILES: O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(O)c(S(=O)(=O)O)c5)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C41H25F7O8S/c42-30-12-1-24(2-13-30)37(50)25-3-14-31(15-4-25)55-33-18-8-28(9-19-33)39(40(43,44)45,41(46,47)48)29-10-20-34(21-11-29)56-32-16-5-26(6-17-32)38(51)27-7-22-35(49)36(23-27)57(52,53)54/h1-23,49H,(H,52,53,54)
• InChIKey: QHOHYZMPGJLFKO-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.70
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid?

The IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid (CID 58480905) is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid is O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(O)c(S(=O)(=O)O)c5)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid?

The InChIKey is QHOHYZMPGJLFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F7O8S/c42-30-12-1-24(2-13-30)37(50)25-3-14-31(15-4-25)55-33-18-8-28(9-19-33)39(40(43,44)45,41(46,47)48)29-10-20-34(21-11-29)56-32-16-5-26(6-17-32)38(51)27-7-22-35(49)36(23-27)57(52,53)54/h1-23,49H,(H,52,53,54).

What are the key properties of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid?

5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid has a molecular weight of 810.70 g/mol, XLogP of 10.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 58480905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).