[[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C35H23F9O5S2 — CID 142331762

IUPAC[[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C(c1ccc(-c2ccc(O)cc2)cc1)c1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H23F9O5S2/c36-32(37,34(40,41)42)33(38,39)35(43,44)51(47,48)49-50(28-7-3-1-4-8-28,29-9-5-2-6-10-29)30-21-17-26(18-22-30)31(46)25-13-11-23(12-14-25)24-15-19-27(45)20-16-24/h1-22,45H
InChIKeyVLJPYXKXGUCHDE-UHFFFAOYSA-N
MW758.68 g/mol
LogP10.26
Rot. Bonds11

About [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142331762) has the molecular formula C35H23F9O5S2 and a molecular weight of 758.68 g/mol. Its IUPAC name is [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID142331762
Molecular FormulaC35H23F9O5S2
Molecular Weight758.68 g/mol
Exact Mass758.08
IUPAC Name[[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C(c1ccc(-c2ccc(O)cc2)cc1)c1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H23F9O5S2/c36-32(37,34(40,41)42)33(38,39)35(43,44)51(47,48)49-50(28-7-3-1-4-8-28,29-9-5-2-6-10-29)30-21-17-26(18-22-30)31(46)25-13-11-23(12-14-25)24-15-19-27(45)20-16-24/h1-22,45H
InChIKeyVLJPYXKXGUCHDE-UHFFFAOYSA-N
XLogP10.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.68
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

(E)-3-(4-Hydroxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46933944
[4-[1,1,1-Trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate
CID 134951347
4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
CID 59648950
Lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate
CID 59724390
1,1,2,2-Tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid
CID 59724391
Bis(4-acetylphenyl)-[9,9-bis(4-hydroxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid
CID 87320674
[4-[2-Fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 88356387
[4-[2-Fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium
CID 88356391
[4-[2-Fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-diphenylsulfanium
CID 88356913
CID 139732946
CID 139732946
CID 139733489
CID 139733489
CID 139733600
CID 139733600

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142331762) is [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=C(c1ccc(-c2ccc(O)cc2)cc1)c1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is VLJPYXKXGUCHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F9O5S2/c36-32(37,34(40,41)42)33(38,39)35(43,44)51(47,48)49-50(28-7-3-1-4-8-28,29-9-5-2-6-10-29)30-21-17-26(18-22-30)31(46)25-13-11-23(12-14-25)24-15-19-27(45)20-16-24/h1-22,45H.
What are the key properties of [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 758.68 g/mol, XLogP of 10.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(4-hydroxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142331762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).