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-methylbenzoyl]benzenesulfonic acid

C56H38F6O8S — CID 58876495

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-methylbenzoyl]benzenesulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8cccc(S(=O)(=O)O)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H38F6O8S/c1-34-6-9-37(10-7-34)51(63)39-16-24-45(25-17-39)69-47-28-20-43(21-29-47)54(55(57,58)59,56(60,61)62)44-22-30-48(31-23-44)70-46-26-18-40(19-27-46)52(64)38-14-12-36(13-15-38)41-11-8-35(2)50(33-41)53(65)42-4-3-5-49(32-42)71(66,67)68/h3-33H,1-2H3,(H,66,67,68)
InChIKeyKQQDVTSMHCQXER-UHFFFAOYSA-N
MW984.97 g/mol
LogP13.91
Rot. Bonds14

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-methylbenzoyl]benzenesulfonic 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-methylbenzoyl]benzenesulfonic acid (PubChem CID 58876495) has the molecular formula C56H38F6O8S and a molecular weight of 984.97 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-methylbenzoyl]benzenesulfonic 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-methylbenzoyl]benzenesulfonic acid
PubChem CID58876495
Molecular FormulaC56H38F6O8S
Molecular Weight984.97 g/mol
Exact Mass984.22
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-methylbenzoyl]benzenesulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8cccc(S(=O)(=O)O)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H38F6O8S/c1-34-6-9-37(10-7-34)51(63)39-16-24-45(25-17-39)69-47-28-20-43(21-29-47)54(55(57,58)59,56(60,61)62)44-22-30-48(31-23-44)70-46-26-18-40(19-27-46)52(64)38-14-12-36(13-15-38)41-11-8-35(2)50(33-41)53(65)42-4-3-5-49(32-42)71(66,67)68/h3-33H,1-2H3,(H,66,67,68)
InChIKeyKQQDVTSMHCQXER-UHFFFAOYSA-N
XLogP13.91
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.97
LogP ≤ 513.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methylbenzoyl]benzenesulfonic 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-methylbenzoyl]benzenesulfonic 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-methylbenzoyl]benzenesulfonic acid (CID 58876495) 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-methylbenzoyl]benzenesulfonic 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-methylbenzoyl]benzenesulfonic 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-methylbenzoyl]benzenesulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8cccc(S(=O)(=O)O)c8)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-methylbenzoyl]benzenesulfonic acid?
The InChIKey is KQQDVTSMHCQXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F6O8S/c1-34-6-9-37(10-7-34)51(63)39-16-24-45(25-17-39)69-47-28-20-43(21-29-47)54(55(57,58)59,56(60,61)62)44-22-30-48(31-23-44)70-46-26-18-40(19-27-46)52(64)38-14-12-36(13-15-38)41-11-8-35(2)50(33-41)53(65)42-4-3-5-49(32-42)71(66,67)68/h3-33H,1-2H3,(H,66,67,68).
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-methylbenzoyl]benzenesulfonic 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-methylbenzoyl]benzenesulfonic acid has a molecular weight of 984.97 g/mol, XLogP of 13.91, 14 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-methylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 58876495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).