4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid

C58H44F6O11S2 — CID 59648734

IUPAC4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(C)cc7OCCc7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C58H44F6O11S2/c1-36-3-8-40(9-4-36)54(65)42-13-22-47(23-14-42)74-49-26-18-45(19-27-49)56(57(59,60)61,58(62,63)64)46-20-28-50(29-21-46)75-48-24-15-43(16-25-48)55(66)41-11-6-38(7-12-41)34-44-10-5-37(2)33-52(44)73-32-31-39-17-30-51(76(67,68)69)35-53(39)77(70,71)72/h3-30,33,35H,31-32,34H2,1-2H3,(H,67,68,69)(H,70,71,72)
InChIKeyUZGGUDROGUOXOJ-UHFFFAOYSA-N
MW1095.10 g/mol
LogP13.47
Rot. Bonds18

About 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid

4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid (PubChem CID 59648734) has the molecular formula C58H44F6O11S2 and a molecular weight of 1095.10 g/mol. Its IUPAC name is 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid
PubChem CID59648734
Molecular FormulaC58H44F6O11S2
Molecular Weight1095.10 g/mol
Exact Mass1094.22
IUPAC Name4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(C)cc7OCCc7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C58H44F6O11S2/c1-36-3-8-40(9-4-36)54(65)42-13-22-47(23-14-42)74-49-26-18-45(19-27-49)56(57(59,60)61,58(62,63)64)46-20-28-50(29-21-46)75-48-24-15-43(16-25-48)55(66)41-11-6-38(7-12-41)34-44-10-5-37(2)33-52(44)73-32-31-39-17-30-51(76(67,68)69)35-53(39)77(70,71)72/h3-30,33,35H,31-32,34H2,1-2H3,(H,67,68,69)(H,70,71,72)
InChIKeyUZGGUDROGUOXOJ-UHFFFAOYSA-N
XLogP13.47
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.10
LogP ≤ 513.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid (CID 59648734) is 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(C)cc7OCCc7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid?
The InChIKey is UZGGUDROGUOXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44F6O11S2/c1-36-3-8-40(9-4-36)54(65)42-13-22-47(23-14-42)74-49-26-18-45(19-27-49)56(57(59,60)61,58(62,63)64)46-20-28-50(29-21-46)75-48-24-15-43(16-25-48)55(66)41-11-6-38(7-12-41)34-44-10-5-37(2)33-52(44)73-32-31-39-17-30-51(76(67,68)69)35-53(39)77(70,71)72/h3-30,33,35H,31-32,34H2,1-2H3,(H,67,68,69)(H,70,71,72).
What are the key properties of 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid?
4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid has a molecular weight of 1095.10 g/mol, XLogP of 13.47, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 59648734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).