5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid

C39H40F6O9S2 — CID 89370211

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid (PubChem CID 89370211) has the molecular formula C39H40F6O9S2 and a molecular weight of 830.86 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid
• PubChem CID: 89370211
• Molecular Formula: C39H40F6O9S2
• Molecular Weight: 830.86 g/mol
• Exact Mass: 830.20
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid
• SMILES: CCC(C)(CC)Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(C)CC)cc4)cc3)c(S(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
• InChI: InChI=1S/C39H40F6O9S2/c1-7-35(4,5)26-14-10-24(11-15-26)34(46)25-12-18-29(19-13-25)53-30-20-16-27(22-32(30)55(47,48)49)37(38(40,41)42,39(43,44)45)28-17-21-31(33(23-28)56(50,51)52)54-36(6,8-2)9-3/h10-23H,7-9H2,1-6H3,(H,47,48,49)(H,50,51,52)
• InChIKey: LNXDCSICRCDQAD-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.86
LogP ≤ 5	10.26
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-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid (CID 89370211) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid.

What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid?

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid is CCC(C)(CC)Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(C)CC)cc4)cc3)c(S(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O.

What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid?

The InChIKey is LNXDCSICRCDQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F6O9S2/c1-7-35(4,5)26-14-10-24(11-15-26)34(46)25-12-18-29(19-13-25)53-30-20-16-27(22-32(30)55(47,48)49)37(38(40,41)42,39(43,44)45)28-17-21-31(33(23-28)56(50,51)52)54-36(6,8-2)9-3/h10-23H,7-9H2,1-6H3,(H,47,48,49)(H,50,51,52).

What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid?

5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid has a molecular weight of 830.86 g/mol, XLogP of 10.26, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid is sourced from PubChem (CID 89370211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).