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-methylphenoxy]propane-1-sulfonic acid

C52H40F6O8S — CID 59729839

IUPAC3-[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-methylphenoxy]propane-1-sulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(OCCCS(=O)(=O)O)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C52H40F6O8S/c1-33-4-7-36(8-5-33)48(59)38-14-22-43(23-15-38)65-45-26-18-41(19-27-45)50(51(53,54)55,52(56,57)58)42-20-28-46(29-21-42)66-44-24-16-39(17-25-44)49(60)37-12-10-35(11-13-37)40-9-6-34(2)47(32-40)64-30-3-31-67(61,62)63/h4-29,32H,3,30-31H2,1-2H3,(H,61,62,63)
InChIKeyXZXGICQPTXNZBC-UHFFFAOYSA-N
MW938.94 g/mol
LogP13.08
Rot. Bonds16

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-methylphenoxy]propane-1-sulfonic acid

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-methylphenoxy]propane-1-sulfonic acid (PubChem CID 59729839) has the molecular formula C52H40F6O8S and a molecular weight of 938.94 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-methylphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[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-methylphenoxy]propane-1-sulfonic acid
PubChem CID59729839
Molecular FormulaC52H40F6O8S
Molecular Weight938.94 g/mol
Exact Mass938.23
IUPAC Name3-[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-methylphenoxy]propane-1-sulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(OCCCS(=O)(=O)O)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C52H40F6O8S/c1-33-4-7-36(8-5-33)48(59)38-14-22-43(23-15-38)65-45-26-18-41(19-27-45)50(51(53,54)55,52(56,57)58)42-20-28-46(29-21-42)66-44-24-16-39(17-25-44)49(60)37-12-10-35(11-13-37)40-9-6-34(2)47(32-40)64-30-3-31-67(61,62)63/h4-29,32H,3,30-31H2,1-2H3,(H,61,62,63)
InChIKeyXZXGICQPTXNZBC-UHFFFAOYSA-N
XLogP13.08
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.94
LogP ≤ 513.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-methylphenoxy]propane-1-sulfonic acid with MolForge

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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-methylphenoxy]propane-1-sulfonic acid?
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-methylphenoxy]propane-1-sulfonic acid (CID 59729839) 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-methylphenoxy]propane-1-sulfonic acid.
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-methylphenoxy]propane-1-sulfonic acid?
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-methylphenoxy]propane-1-sulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(OCCCS(=O)(=O)O)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
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-methylphenoxy]propane-1-sulfonic acid?
The InChIKey is XZXGICQPTXNZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40F6O8S/c1-33-4-7-36(8-5-33)48(59)38-14-22-43(23-15-38)65-45-26-18-41(19-27-45)50(51(53,54)55,52(56,57)58)42-20-28-46(29-21-42)66-44-24-16-39(17-25-44)49(60)37-12-10-35(11-13-37)40-9-6-34(2)47(32-40)64-30-3-31-67(61,62)63/h4-29,32H,3,30-31H2,1-2H3,(H,61,62,63).
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-methylphenoxy]propane-1-sulfonic acid?
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-methylphenoxy]propane-1-sulfonic acid has a molecular weight of 938.94 g/mol, XLogP of 13.08, 16 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-methylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 59729839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).