2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

C84H40F18O13S3 — CID 129155438

IUPAC2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(-c8ccc(Oc9c(F)c(F)c(-c%10c(F)c(F)c(F)c(F)c%10F)c(F)c9F)cc8)cc7)cc6)cc5)cc4)cc3)cc2)ccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C84H40F18O13S3/c85-65-61(66(86)74(94)77(97)73(65)93)63-69(89)79(99)83(80(100)70(63)90)114-53-21-9-44(10-22-53)42-5-17-47(18-6-42)111-50-27-33-56(34-28-50)116(103,104)55-31-25-49(26-32-55)110-46-13-1-40(2-14-46)41-3-15-48(16-4-41)112-51-29-35-57(36-30-51)117(105,106)58-37-38-59(60(39-58)118(107,108)109)113-52-19-7-43(8-20-52)45-11-23-54(24-12-45)115-84-81(101)71(91)64(72(92)82(84)102)62-67(87)75(95)78(98)76(96)68(62)88/h1-39H,(H,107,108,109)
InChIKeyOOCMTKFBXJDJHN-UHFFFAOYSA-N
MW1695.40 g/mol
LogP24.19
Rot. Bonds22

About 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 129155438) has the molecular formula C84H40F18O13S3 and a molecular weight of 1695.40 g/mol. Its IUPAC name is 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
PubChem CID129155438
Molecular FormulaC84H40F18O13S3
Molecular Weight1695.40 g/mol
Exact Mass1694.13
IUPAC Name2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(-c8ccc(Oc9c(F)c(F)c(-c%10c(F)c(F)c(F)c(F)c%10F)c(F)c9F)cc8)cc7)cc6)cc5)cc4)cc3)cc2)ccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C84H40F18O13S3/c85-65-61(66(86)74(94)77(97)73(65)93)63-69(89)79(99)83(80(100)70(63)90)114-53-21-9-44(10-22-53)42-5-17-47(18-6-42)111-50-27-33-56(34-28-50)116(103,104)55-31-25-49(26-32-55)110-46-13-1-40(2-14-46)41-3-15-48(16-4-41)112-51-29-35-57(36-30-51)117(105,106)58-37-38-59(60(39-58)118(107,108)109)113-52-19-7-43(8-20-52)45-11-23-54(24-12-45)115-84-81(101)71(91)64(72(92)82(84)102)62-67(87)75(95)78(98)76(96)68(62)88/h1-39H,(H,107,108,109)
InChIKeyOOCMTKFBXJDJHN-UHFFFAOYSA-N
XLogP24.19
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001695.40
LogP ≤ 524.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid with MolForge

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Related Compounds

2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 144898568
2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 58599603
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
CID 89065484
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191
5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid
CID 89031191
2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid
CID 90903653
5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid
CID 58782437
5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
CID 121257137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (CID 129155438) is 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(-c8ccc(Oc9c(F)c(F)c(-c%10c(F)c(F)c(F)c(F)c%10F)c(F)c9F)cc8)cc7)cc6)cc5)cc4)cc3)cc2)ccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is OOCMTKFBXJDJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H40F18O13S3/c85-65-61(66(86)74(94)77(97)73(65)93)63-69(89)79(99)83(80(100)70(63)90)114-53-21-9-44(10-22-53)42-5-17-47(18-6-42)111-50-27-33-56(34-28-50)116(103,104)55-31-25-49(26-32-55)110-46-13-1-40(2-14-46)41-3-15-48(16-4-41)112-51-29-35-57(36-30-51)117(105,106)58-37-38-59(60(39-58)118(107,108)109)113-52-19-7-43(8-20-52)45-11-23-54(24-12-45)115-84-81(101)71(91)64(72(92)82(84)102)62-67(87)75(95)78(98)76(96)68(62)88/h1-39H,(H,107,108,109).
What are the key properties of 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 1695.40 g/mol, XLogP of 24.19, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 129155438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).