2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid

C57H26F16O14S3 — CID 58854789

IUPAC2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
SMILESCOc1ccc(Oc2ccc(C(=O)c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(Oc6ccc(S(=O)(=O)c7ccc(Oc8c(F)c(F)c(-c9c(F)c(F)c(C)c(F)c9F)c(F)c8F)cc7)cc6)c(F)c5F)c(F)c4F)c(SOOO)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C57H26F16O14S3/c1-21-38(58)40(60)34(41(61)39(21)59)35-42(62)48(68)55(49(69)43(35)63)83-26-9-13-28(14-10-26)89(76,77)29-15-11-27(12-16-29)84-56-50(70)44(64)36(45(65)51(56)71)37-46(66)52(72)57(53(73)47(37)67)85-30-17-3-22(19-32(30)88-87-86-75)54(74)23-4-18-31(33(20-23)90(78,79)80)82-25-7-5-24(81-2)6-8-25/h3-20,75H,1-2H3,(H,78,79,80)
InChIKeyIGOXTYRSPCZEHW-UHFFFAOYSA-N
MW1334.99 g/mol
LogP16.47
Rot. Bonds19

About 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid

2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (PubChem CID 58854789) has the molecular formula C57H26F16O14S3 and a molecular weight of 1334.99 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
PubChem CID58854789
Molecular FormulaC57H26F16O14S3
Molecular Weight1334.99 g/mol
Exact Mass1334.02
IUPAC Name2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
SMILESCOc1ccc(Oc2ccc(C(=O)c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(Oc6ccc(S(=O)(=O)c7ccc(Oc8c(F)c(F)c(-c9c(F)c(F)c(C)c(F)c9F)c(F)c8F)cc7)cc6)c(F)c5F)c(F)c4F)c(SOOO)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C57H26F16O14S3/c1-21-38(58)40(60)34(41(61)39(21)59)35-42(62)48(68)55(49(69)43(35)63)83-26-9-13-28(14-10-26)89(76,77)29-15-11-27(12-16-29)84-56-50(70)44(64)36(45(65)51(56)71)37-46(66)52(72)57(53(73)47(37)67)85-30-17-3-22(19-32(30)88-87-86-75)54(74)23-4-18-31(33(20-23)90(78,79)80)82-25-7-5-24(81-2)6-8-25/h3-20,75H,1-2H3,(H,78,79,80)
InChIKeyIGOXTYRSPCZEHW-UHFFFAOYSA-N
XLogP16.47
TPSA190.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.99
LogP ≤ 516.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?
The IUPAC name of 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (CID 58854789) is 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.
What is the SMILES notation for 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?
The canonical SMILES for 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is COc1ccc(Oc2ccc(C(=O)c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(Oc6ccc(S(=O)(=O)c7ccc(Oc8c(F)c(F)c(-c9c(F)c(F)c(C)c(F)c9F)c(F)c8F)cc7)cc6)c(F)c5F)c(F)c4F)c(SOOO)c3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?
The InChIKey is IGOXTYRSPCZEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H26F16O14S3/c1-21-38(58)40(60)34(41(61)39(21)59)35-42(62)48(68)55(49(69)43(35)63)83-26-9-13-28(14-10-26)89(76,77)29-15-11-27(12-16-29)84-56-50(70)44(64)36(45(65)51(56)71)37-46(66)52(72)57(53(73)47(37)67)85-30-17-3-22(19-32(30)88-87-86-75)54(74)23-4-18-31(33(20-23)90(78,79)80)82-25-7-5-24(81-2)6-8-25/h3-20,75H,1-2H3,(H,78,79,80).
What are the key properties of 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?
2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid has a molecular weight of 1334.99 g/mol, XLogP of 16.47, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is sourced from PubChem (CID 58854789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).