disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate

C56H32F12Na2O14S3 — CID 58711250

IUPACdisodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate
SMILESO=C(c1cccc(SOO[O-])c1)c1cc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(C(=O)c3cccc(S(=O)(=O)[O-])c3)c2)ccc1Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+]
InChIInChI=1S/C56H34F12O14S3.2Na/c57-53(58,59)51(54(60,61)62,33-7-15-37(69)16-8-33)35-11-19-39(20-12-35)79-47-25-23-42(29-45(47)49(71)31-3-1-5-41(27-31)83-82-81-73)84(74,75)43-24-26-48(46(30-43)50(72)32-4-2-6-44(28-32)85(76,77)78)80-40-21-13-36(14-22-40)52(55(63,64)65,56(66,67)68)34-9-17-38(70)18-10-34;;/h1-30,69-70,73H,(H,76,77,78);;/q;2*+1/p-2
InChIKeyBEADXUFXSCLXLR-UHFFFAOYSA-L
MW1299.01 g/mol
LogP6.94
Rot. Bonds18

About disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate

disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate (PubChem CID 58711250) has the molecular formula C56H32F12Na2O14S3 and a molecular weight of 1299.01 g/mol. Its IUPAC name is disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate
PubChem CID58711250
Molecular FormulaC56H32F12Na2O14S3
Molecular Weight1299.01 g/mol
Exact Mass1298.06
IUPAC Namedisodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate
SMILESO=C(c1cccc(SOO[O-])c1)c1cc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(C(=O)c3cccc(S(=O)(=O)[O-])c3)c2)ccc1Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+]
InChIInChI=1S/C56H34F12O14S3.2Na/c57-53(58,59)51(54(60,61)62,33-7-15-37(69)16-8-33)35-11-19-39(20-12-35)79-47-25-23-42(29-45(47)49(71)31-3-1-5-41(27-31)83-82-81-73)84(74,75)43-24-26-48(46(30-43)50(72)32-4-2-6-44(28-32)85(76,77)78)80-40-21-13-36(14-22-40)52(55(63,64)65,56(66,67)68)34-9-17-38(70)18-10-34;;/h1-30,69-70,73H,(H,76,77,78);;/q;2*+1/p-2
InChIKeyBEADXUFXSCLXLR-UHFFFAOYSA-L
XLogP6.94
TPSA225.92 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.01
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate?
The IUPAC name of disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate (CID 58711250) is disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate.
What is the SMILES notation for disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate?
The canonical SMILES for disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate is O=C(c1cccc(SOO[O-])c1)c1cc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(C(=O)c3cccc(S(=O)(=O)[O-])c3)c2)ccc1Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+].
What is the InChIKey of disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate?
The InChIKey is BEADXUFXSCLXLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H34F12O14S3.2Na/c57-53(58,59)51(54(60,61)62,33-7-15-37(69)16-8-33)35-11-19-39(20-12-35)79-47-25-23-42(29-45(47)49(71)31-3-1-5-41(27-31)83-82-81-73)84(74,75)43-24-26-48(46(30-43)50(72)32-4-2-6-44(28-32)85(76,77)78)80-40-21-13-36(14-22-40)52(55(63,64)65,56(66,67)68)34-9-17-38(70)18-10-34;;/h1-30,69-70,73H,(H,76,77,78);;/q;2*+1/p-2.
What are the key properties of disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate?
disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate has a molecular weight of 1299.01 g/mol, XLogP of 6.94, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3-(3-oxidoperoxysulfanylbenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonate is sourced from PubChem (CID 58711250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).