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

C50H30F8O9S2 — CID 58185876

IUPAC2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(-c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)cc5)cc4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C50H30F8O9S2/c1-26-42(51)44(53)40(45(54)43(26)52)41-46(55)48(57)50(49(58)47(41)56)67-35-17-9-30(10-18-35)28-5-13-32(14-6-28)65-33-19-21-36(22-20-33)68(59,60)37-23-24-38(39(25-37)69(61,62)63)66-34-15-7-29(8-16-34)27-3-11-31(64-2)12-4-27/h3-25H,1-2H3,(H,61,62,63)
InChIKeyOUDIQVQGPUHBDU-UHFFFAOYSA-N
MW990.90 g/mol
LogP13.57
Rot. Bonds13

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

2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58185876) has the molecular formula C50H30F8O9S2 and a molecular weight of 990.90 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
PubChem CID58185876
Molecular FormulaC50H30F8O9S2
Molecular Weight990.90 g/mol
Exact Mass990.12
IUPAC Name2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(-c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)cc5)cc4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C50H30F8O9S2/c1-26-42(51)44(53)40(45(54)43(26)52)41-46(55)48(57)50(49(58)47(41)56)67-35-17-9-30(10-18-35)28-5-13-32(14-6-28)65-33-19-21-36(22-20-33)68(59,60)37-23-24-38(39(25-37)69(61,62)63)66-34-15-7-29(8-16-34)27-3-11-31(64-2)12-4-27/h3-25H,1-2H3,(H,61,62,63)
InChIKeyOUDIQVQGPUHBDU-UHFFFAOYSA-N
XLogP13.57
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.90
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (CID 58185876) is 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(-c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)cc5)cc4)cc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is OUDIQVQGPUHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30F8O9S2/c1-26-42(51)44(53)40(45(54)43(26)52)41-46(55)48(57)50(49(58)47(41)56)67-35-17-9-30(10-18-35)28-5-13-32(14-6-28)65-33-19-21-36(22-20-33)68(59,60)37-23-24-38(39(25-37)69(61,62)63)66-34-15-7-29(8-16-34)27-3-11-31(64-2)12-4-27/h3-25H,1-2H3,(H,61,62,63).
What are the key properties of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 990.90 g/mol, XLogP of 13.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58185876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).