disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate

C56H36F12Na2O12S3 — CID 58301001

About disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate

disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate (PubChem CID 58301001) has the molecular formula C56H36F12Na2O12S3 and a molecular weight of 1271.05 g/mol. Its IUPAC name is disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate
• PubChem CID: 58301001
• Molecular Formula: C56H36F12Na2O12S3
• Molecular Weight: 1271.05 g/mol
• Exact Mass: 1270.10
• IUPAC Name: disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate
• SMILES: COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4c[c-]c(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(OC)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3S(=O)(=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+]
• InChI: InChI=1S/C56H37F12O12S3.2Na/c1-76-38-11-3-34(4-12-38)51(53(57,58)59,54(60,61)62)37-9-17-44(18-10-37)80-49-32-31-48(33-50(49)83(73,74)75)82(71,72)47-29-23-43(24-30-47)79-41-15-7-36(8-16-41)52(55(63,64)65,56(66,67)68)35-5-13-40(14-6-35)78-42-21-27-46(28-22-42)81(69,70)45-25-19-39(77-2)20-26-45;;/h3-23,25-33H,1-2H3,(H,73,74,75);;/q-1;2*+1/p-1
• InChIKey: RTYAAWFJZLZLTQ-UHFFFAOYSA-M
• XLogP: 8.28
• TPSA: 171.63 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.05
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?

The IUPAC name of disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate (CID 58301001) is disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate.

What is the SMILES notation for disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?

The canonical SMILES for disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate is COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4c[c-]c(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(OC)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3S(=O)(=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+].

What is the InChIKey of disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?

The InChIKey is RTYAAWFJZLZLTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H37F12O12S3.2Na/c1-76-38-11-3-34(4-12-38)51(53(57,58)59,54(60,61)62)37-9-17-44(18-10-37)80-49-32-31-48(33-50(49)83(73,74)75)82(71,72)47-29-23-43(24-30-47)79-41-15-7-36(8-16-41)52(55(63,64)65,56(66,67)68)35-5-13-40(14-6-35)78-42-21-27-46(28-22-42)81(69,70)45-25-19-39(77-2)20-26-45;;/h3-23,25-33H,1-2H3,(H,73,74,75);;/q-1;2*+1/p-1.

What are the key properties of disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?

disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate has a molecular weight of 1271.05 g/mol, XLogP of 8.28, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate is sourced from PubChem (CID 58301001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).