4-[4-[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]phenoxy]butane-1-sulfonic acid

C60H46F6O9S — CID 58693253

IUPAC4-[4-[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]phenoxy]butane-1-sulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(OCCCCS(=O)(=O)O)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C60H46F6O9S/c1-38-5-8-41(9-6-38)55(67)43-17-27-50(28-18-43)74-52-31-21-47(22-32-52)58(59(61,62)63,60(64,65)66)48-23-33-53(34-24-48)75-51-29-19-44(20-30-51)56(68)42-13-11-40(12-14-42)46-10-7-39(2)54(37-46)57(69)45-15-25-49(26-16-45)73-35-3-4-36-76(70,71)72/h5-34,37H,3-4,35-36H2,1-2H3,(H,70,71,72)
InChIKeyGKSKXDBJQCRCPA-UHFFFAOYSA-N
MW1057.07 g/mol
LogP14.71
Rot. Bonds19

About 4-[4-[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]phenoxy]butane-1-sulfonic acid

4-[4-[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]phenoxy]butane-1-sulfonic acid (PubChem CID 58693253) has the molecular formula C60H46F6O9S and a molecular weight of 1057.07 g/mol. Its IUPAC name is 4-[4-[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]phenoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[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]phenoxy]butane-1-sulfonic acid
PubChem CID58693253
Molecular FormulaC60H46F6O9S
Molecular Weight1057.07 g/mol
Exact Mass1056.28
IUPAC Name4-[4-[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]phenoxy]butane-1-sulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(OCCCCS(=O)(=O)O)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C60H46F6O9S/c1-38-5-8-41(9-6-38)55(67)43-17-27-50(28-18-43)74-52-31-21-47(22-32-52)58(59(61,62)63,60(64,65)66)48-23-33-53(34-24-48)75-51-29-19-44(20-30-51)56(68)42-13-11-40(12-14-42)46-10-7-39(2)54(37-46)57(69)45-15-25-49(26-16-45)73-35-3-4-36-76(70,71)72/h5-34,37H,3-4,35-36H2,1-2H3,(H,70,71,72)
InChIKeyGKSKXDBJQCRCPA-UHFFFAOYSA-N
XLogP14.71
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.07
LogP ≤ 514.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[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]phenoxy]butane-1-sulfonic acid with MolForge

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Related Compounds

CID 18768162
CID 18768162
CID 20747717
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CID 20820736
CID 20820736
CID 21026467
CID 21026467
CID 23525997
CID 23525997
CID 23525999
CID 23525999
CID 23526000
CID 23526000
CID 54248784
CID 54248784
CID 57597608
CID 57597608
CID 57597612
CID 57597612
CID 57616576
CID 57616576
CID 57616598
CID 57616598

Frequently Asked Questions

What is the IUPAC name of 4-[4-[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]phenoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[4-[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]phenoxy]butane-1-sulfonic acid (CID 58693253) is 4-[4-[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]phenoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[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]phenoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[4-[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]phenoxy]butane-1-sulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(OCCCCS(=O)(=O)O)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[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]phenoxy]butane-1-sulfonic acid?
The InChIKey is GKSKXDBJQCRCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46F6O9S/c1-38-5-8-41(9-6-38)55(67)43-17-27-50(28-18-43)74-52-31-21-47(22-32-52)58(59(61,62)63,60(64,65)66)48-23-33-53(34-24-48)75-51-29-19-44(20-30-51)56(68)42-13-11-40(12-14-42)46-10-7-39(2)54(37-46)57(69)45-15-25-49(26-16-45)73-35-3-4-36-76(70,71)72/h5-34,37H,3-4,35-36H2,1-2H3,(H,70,71,72).
What are the key properties of 4-[4-[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]phenoxy]butane-1-sulfonic acid?
4-[4-[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]phenoxy]butane-1-sulfonic acid has a molecular weight of 1057.07 g/mol, XLogP of 14.71, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[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]phenoxy]butane-1-sulfonic acid is sourced from PubChem (CID 58693253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).