5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid

C68H46F6O13S2 — CID 58769556

IUPAC5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(-c5ccc(-c6ccc(C(=O)c7ccc(C)cc7)cc6)c(C(=O)c6ccc(Oc7ccc(Oc8ccc(S(=O)(=O)O)cc8)c(S(=O)(=O)O)c7)cc6)c5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C68H46F6O13S2/c1-41-3-5-44(6-4-41)63(75)46-13-9-43(10-14-46)59-37-19-49(39-60(59)65(77)48-17-26-54(27-18-48)86-57-34-38-61(62(40-57)89(81,82)83)87-56-32-35-58(36-33-56)88(78,79)80)42-7-11-45(12-8-42)64(76)47-15-24-53(25-16-47)85-55-30-22-51(23-31-55)66(67(69,70)71,68(72,73)74)50-20-28-52(84-2)29-21-50/h3-40H,1-2H3,(H,78,79,80)(H,81,82,83)
InChIKeyFDJSMIBBHPDSCI-UHFFFAOYSA-N
MW1249.22 g/mol
LogP16.31
Rot. Bonds19

About 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid

5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid (PubChem CID 58769556) has the molecular formula C68H46F6O13S2 and a molecular weight of 1249.22 g/mol. Its IUPAC name is 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid
PubChem CID58769556
Molecular FormulaC68H46F6O13S2
Molecular Weight1249.22 g/mol
Exact Mass1248.23
IUPAC Name5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(-c5ccc(-c6ccc(C(=O)c7ccc(C)cc7)cc6)c(C(=O)c6ccc(Oc7ccc(Oc8ccc(S(=O)(=O)O)cc8)c(S(=O)(=O)O)c7)cc6)c5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C68H46F6O13S2/c1-41-3-5-44(6-4-41)63(75)46-13-9-43(10-14-46)59-37-19-49(39-60(59)65(77)48-17-26-54(27-18-48)86-57-34-38-61(62(40-57)89(81,82)83)87-56-32-35-58(36-33-56)88(78,79)80)42-7-11-45(12-8-42)64(76)47-15-24-53(25-16-47)85-55-30-22-51(23-31-55)66(67(69,70)71,68(72,73)74)50-20-28-52(84-2)29-21-50/h3-40H,1-2H3,(H,78,79,80)(H,81,82,83)
InChIKeyFDJSMIBBHPDSCI-UHFFFAOYSA-N
XLogP16.31
TPSA196.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.22
LogP ≤ 516.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid (CID 58769556) is 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(-c5ccc(-c6ccc(C(=O)c7ccc(C)cc7)cc6)c(C(=O)c6ccc(Oc7ccc(Oc8ccc(S(=O)(=O)O)cc8)c(S(=O)(=O)O)c7)cc6)c5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid?
The InChIKey is FDJSMIBBHPDSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46F6O13S2/c1-41-3-5-44(6-4-41)63(75)46-13-9-43(10-14-46)59-37-19-49(39-60(59)65(77)48-17-26-54(27-18-48)86-57-34-38-61(62(40-57)89(81,82)83)87-56-32-35-58(36-33-56)88(78,79)80)42-7-11-45(12-8-42)64(76)47-15-24-53(25-16-47)85-55-30-22-51(23-31-55)66(67(69,70)71,68(72,73)74)50-20-28-52(84-2)29-21-50/h3-40H,1-2H3,(H,78,79,80)(H,81,82,83).
What are the key properties of 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid?
5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid has a molecular weight of 1249.22 g/mol, XLogP of 16.31, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 58769556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).