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

C55H19F18NO8S2 — CID 58185896

IUPAC2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile
SMILESN#Cc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(S(=O)(=O)c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C55H19F18NO8S2/c56-32-34(58)42(66)52(43(67)35(32)59)83(75,76)54-46(70)38(62)50(39(63)47(54)71)81-27-16-8-23(9-17-27)21-4-12-25(13-5-21)79-30-2-1-3-31(29(30)20-74)80-26-14-6-22(7-15-26)24-10-18-28(19-11-24)82-51-40(64)48(72)55(49(73)41(51)65)84(77,78)53-44(68)36(60)33(57)37(61)45(53)69/h1-19H
InChIKeyZTQCWBWZMSSYAD-UHFFFAOYSA-N
MW1227.85 g/mol
LogP16.23
Rot. Bonds14

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

2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile (PubChem CID 58185896) has the molecular formula C55H19F18NO8S2 and a molecular weight of 1227.85 g/mol. Its IUPAC name is 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile
PubChem CID58185896
Molecular FormulaC55H19F18NO8S2
Molecular Weight1227.85 g/mol
Exact Mass1227.03
IUPAC Name2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile
SMILESN#Cc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(S(=O)(=O)c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C55H19F18NO8S2/c56-32-34(58)42(66)52(43(67)35(32)59)83(75,76)54-46(70)38(62)50(39(63)47(54)71)81-27-16-8-23(9-17-27)21-4-12-25(13-5-21)79-30-2-1-3-31(29(30)20-74)80-26-14-6-22(7-15-26)24-10-18-28(19-11-24)82-51-40(64)48(72)55(49(73)41(51)65)84(77,78)53-44(68)36(60)33(57)37(61)45(53)69/h1-19H
InChIKeyZTQCWBWZMSSYAD-UHFFFAOYSA-N
XLogP16.23
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.85
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile?
The IUPAC name of 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile (CID 58185896) is 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile.
What is the SMILES notation for 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile?
The canonical SMILES for 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile is N#Cc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(S(=O)(=O)c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1.
What is the InChIKey of 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile?
The InChIKey is ZTQCWBWZMSSYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H19F18NO8S2/c56-32-34(58)42(66)52(43(67)35(32)59)83(75,76)54-46(70)38(62)50(39(63)47(54)71)81-27-16-8-23(9-17-27)21-4-12-25(13-5-21)79-30-2-1-3-31(29(30)20-74)80-26-14-6-22(7-15-26)24-10-18-28(19-11-24)82-51-40(64)48(72)55(49(73)41(51)65)84(77,78)53-44(68)36(60)33(57)37(61)45(53)69/h1-19H.
What are the key properties of 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile?
2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile has a molecular weight of 1227.85 g/mol, XLogP of 16.23, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile is sourced from PubChem (CID 58185896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).