disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate

C42H24F12Na2O9S2 — CID 58185852

About disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate

disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate (PubChem CID 58185852) has the molecular formula C42H24F12Na2O9S2 and a molecular weight of 1010.73 g/mol. Its IUPAC name is disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate.

Molecular Properties

• Compound Name: disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate
• PubChem CID: 58185852
• Molecular Formula: C42H24F12Na2O9S2
• Molecular Weight: 1010.73 g/mol
• Exact Mass: 1010.05
• IUPAC Name: disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)c2c[c-]c(Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)ccc1Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+]
• InChI: InChI=1S/C42H25F12O9S2.2Na/c43-39(44,45)37(40(46,47)48,24-1-9-28(55)10-2-24)26-5-13-30(14-6-26)62-31-17-19-33(20-18-31)64(57,58)34-21-22-35(36(23-34)65(59,60)61)63-32-15-7-27(8-16-32)38(41(49,50)51,42(52,53)54)25-3-11-29(56)12-4-25;;/h1-17,19-23,55-56H,(H,59,60,61);;/q-1;2*+1/p-1
• InChIKey: RHUJWEGKEQUKBI-UHFFFAOYSA-M
• XLogP: 5.05
• TPSA: 150.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)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-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate (CID 58185852) is disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate.

What is the SMILES notation for disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate?

The canonical SMILES for disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)c2c[c-]c(Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)ccc1Oc1ccc(C(c2ccc(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-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?

The InChIKey is RHUJWEGKEQUKBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H25F12O9S2.2Na/c43-39(44,45)37(40(46,47)48,24-1-9-28(55)10-2-24)26-5-13-30(14-6-26)62-31-17-19-33(20-18-31)64(57,58)34-21-22-35(36(23-34)65(59,60)61)63-32-15-7-27(8-16-32)38(41(49,50)51,42(52,53)54)25-3-11-29(56)12-4-25;;/h1-17,19-23,55-56H,(H,59,60,61);;/q-1;2*+1/p-1.

What are the key properties of disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate?

disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate has a molecular weight of 1010.73 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;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]benzene-5-id-1-yl]sulfonylbenzenesulfonate is sourced from PubChem (CID 58185852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).