5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid

C42H29F9O9S2 — CID 58185866

IUPAC5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(c5ccc(O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C42H29F9O9S2/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/h2-24,52-53H,1H3,(H,56,57,58)
InChIKeyNIFIJDXKIXVJEV-UHFFFAOYSA-N
MW912.80 g/mol
LogP11.04
Rot. Bonds11

About 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid

5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid (PubChem CID 58185866) has the molecular formula C42H29F9O9S2 and a molecular weight of 912.80 g/mol. Its IUPAC name is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid
PubChem CID58185866
Molecular FormulaC42H29F9O9S2
Molecular Weight912.80 g/mol
Exact Mass912.11
IUPAC Name5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(c5ccc(O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C42H29F9O9S2/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/h2-24,52-53H,1H3,(H,56,57,58)
InChIKeyNIFIJDXKIXVJEV-UHFFFAOYSA-N
XLogP11.04
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.80
LogP ≤ 511.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid?
The IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid (CID 58185866) is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid.
What is the SMILES notation for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid?
The canonical SMILES for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid is CC(c1ccc(O)cc1)(c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(c5ccc(O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid?
The InChIKey is NIFIJDXKIXVJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F9O9S2/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/h2-24,52-53H,1H3,(H,56,57,58).
What are the key properties of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid?
5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid has a molecular weight of 912.80 g/mol, XLogP of 11.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid is sourced from PubChem (CID 58185866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).