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]phenyl]sulfonylbenzenesulfonic acid

C42H26F12O9S2 — CID 58185853

IUPAC2-[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]phenyl]sulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)c2ccc(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
InChIInChI=1S/C42H26F12O9S2/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/h1-23,55-56H,(H,59,60,61)
InChIKeyAAHANBSYZDKIDO-UHFFFAOYSA-N
MW966.77 g/mol
LogP11.58
Rot. Bonds11

About 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]phenyl]sulfonylbenzenesulfonic acid

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]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58185853) has the molecular formula C42H26F12O9S2 and a molecular weight of 966.77 g/mol. Its IUPAC name is 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]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[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]phenyl]sulfonylbenzenesulfonic acid
PubChem CID58185853
Molecular FormulaC42H26F12O9S2
Molecular Weight966.77 g/mol
Exact Mass966.08
IUPAC Name2-[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]phenyl]sulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)c2ccc(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
InChIInChI=1S/C42H26F12O9S2/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/h1-23,55-56H,(H,59,60,61)
InChIKeyAAHANBSYZDKIDO-UHFFFAOYSA-N
XLogP11.58
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.77
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]phenyl]sulfonylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 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]phenyl]sulfonylbenzenesulfonic acid (CID 58185853) is 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]phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 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]phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 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]phenyl]sulfonylbenzenesulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)c2ccc(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.
What is the InChIKey of 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]phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is AAHANBSYZDKIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F12O9S2/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/h1-23,55-56H,(H,59,60,61).
What are the key properties of 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]phenyl]sulfonylbenzenesulfonic acid?
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]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 966.77 g/mol, XLogP of 11.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58185853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).