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

C44H26F8O15S4 — CID 58854805

IUPAC2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4c(F)c(F)c(Oc5ccc(S(=O)(=O)c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)c(F)c4F)c(SOOO)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C44H26F8O15S4/c1-21-34(45)36(47)42(37(48)35(21)46)63-24-7-11-26(12-8-24)69(54,55)27-13-9-25(10-14-27)64-43-38(49)40(51)44(41(52)39(43)50)65-30-17-15-28(19-32(30)68-67-66-53)70(56,57)29-16-18-31(33(20-29)71(58,59)60)62-23-5-3-22(61-2)4-6-23/h3-20,53H,1-2H3,(H,58,59,60)
InChIKeyDNOAIDDNQWIWDF-UHFFFAOYSA-N
MW1074.93 g/mol
LogP11.63
Rot. Bonds17

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

2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58854805) has the molecular formula C44H26F8O15S4 and a molecular weight of 1074.93 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
PubChem CID58854805
Molecular FormulaC44H26F8O15S4
Molecular Weight1074.93 g/mol
Exact Mass1074.00
IUPAC Name2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4c(F)c(F)c(Oc5ccc(S(=O)(=O)c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)c(F)c4F)c(SOOO)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C44H26F8O15S4/c1-21-34(45)36(47)42(37(48)35(21)46)63-24-7-11-26(12-8-24)69(54,55)27-13-9-25(10-14-27)64-43-38(49)40(51)44(41(52)39(43)50)65-30-17-15-28(19-32(30)68-67-66-53)70(56,57)29-16-18-31(33(20-29)71(58,59)60)62-23-5-3-22(61-2)4-6-23/h3-20,53H,1-2H3,(H,58,59,60)
InChIKeyDNOAIDDNQWIWDF-UHFFFAOYSA-N
XLogP11.63
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.93
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

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Related Compounds

CID 19987038
CID 19987038
CID 19987042
CID 19987042
CID 53800185
CID 53800185
CID 57616584
CID 57616584
CID 57684154
CID 57684154
CID 57736036
CID 57736036
CID 57736037
CID 57736037
CID 57866727
CID 57866727
CID 58185823
CID 58185823
CID 58185840
CID 58185840
CID 58185841
CID 58185841
CID 58185851
CID 58185851

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (CID 58854805) is 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4c(F)c(F)c(Oc5ccc(S(=O)(=O)c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)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-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is DNOAIDDNQWIWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F8O15S4/c1-21-34(45)36(47)42(37(48)35(21)46)63-24-7-11-26(12-8-24)69(54,55)27-13-9-25(10-14-27)64-43-38(49)40(51)44(41(52)39(43)50)65-30-17-15-28(19-32(30)68-67-66-53)70(56,57)29-16-18-31(33(20-29)71(58,59)60)62-23-5-3-22(61-2)4-6-23/h3-20,53H,1-2H3,(H,58,59,60).
What are the key properties of 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?
2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 1074.93 g/mol, XLogP of 11.63, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-5-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58854805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).