disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate

C42H27F9Na2O9S2 — CID 58185865

IUPACdisodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate
SMILESCC(c1ccc(O)cc1)(c1ccc(Oc2ccc(S(=O)(=O)c3c[c-]c(Oc4ccc(C(c5ccc(O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)[O-])cc1)C(F)(F)F.[Na+].[Na+]
InChIInChI=1S/C42H28F9O9S2.2Na/c1-38(40(43,44)45,25-2-10-29(52)11-3-25)26-6-14-33(15-7-26)60-36-23-22-35(24-37(36)62(56,57)58)61(54,55)34-20-18-32(19-21-34)59-31-16-8-28(9-17-31)39(41(46,47)48,42(49,50)51)27-4-12-30(53)13-5-27;;/h2-18,20-24,52-53H,1H3,(H,56,57,58);;/q-1;2*+1/p-1
InChIKeyDTRKQLWPNYFFGJ-UHFFFAOYSA-M
MW956.76 g/mol
LogP4.51
Rot. Bonds11

About disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate

disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate (PubChem CID 58185865) has the molecular formula C42H27F9Na2O9S2 and a molecular weight of 956.76 g/mol. Its IUPAC name is disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate
PubChem CID58185865
Molecular FormulaC42H27F9Na2O9S2
Molecular Weight956.76 g/mol
Exact Mass956.07
IUPAC Namedisodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate
SMILESCC(c1ccc(O)cc1)(c1ccc(Oc2ccc(S(=O)(=O)c3c[c-]c(Oc4ccc(C(c5ccc(O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)[O-])cc1)C(F)(F)F.[Na+].[Na+]
InChIInChI=1S/C42H28F9O9S2.2Na/c1-38(40(43,44)45,25-2-10-29(52)11-3-25)26-6-14-33(15-7-26)60-36-23-22-35(24-37(36)62(56,57)58)61(54,55)34-20-18-32(19-21-34)59-31-16-8-28(9-17-31)39(41(46,47)48,42(49,50)51)27-4-12-30(53)13-5-27;;/h2-18,20-24,52-53H,1H3,(H,56,57,58);;/q-1;2*+1/p-1
InChIKeyDTRKQLWPNYFFGJ-UHFFFAOYSA-M
XLogP4.51
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500956.76
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate?
The IUPAC name of disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate (CID 58185865) is disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate.
What is the SMILES notation for disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate?
The canonical SMILES for disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate is CC(c1ccc(O)cc1)(c1ccc(Oc2ccc(S(=O)(=O)c3c[c-]c(Oc4ccc(C(c5ccc(O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)[O-])cc1)C(F)(F)F.[Na+].[Na+].
What is the InChIKey of disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate?
The InChIKey is DTRKQLWPNYFFGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H28F9O9S2.2Na/c1-38(40(43,44)45,25-2-10-29(52)11-3-25)26-6-14-33(15-7-26)60-36-23-22-35(24-37(36)62(56,57)58)61(54,55)34-20-18-32(19-21-34)59-31-16-8-28(9-17-31)39(41(46,47)48,42(49,50)51)27-4-12-30(53)13-5-27;;/h2-18,20-24,52-53H,1H3,(H,56,57,58);;/q-1;2*+1/p-1.
What are the key properties of disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate?
disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate has a molecular weight of 956.76 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate is sourced from PubChem (CID 58185865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).