1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene

C50H30F8O6S — CID 58185881

IUPAC1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene
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)cc3)cc2)cc1
InChIInChI=1S/C50H30F8O6S/c1-27-42(51)44(53)40(45(54)43(27)52)41-46(55)48(57)50(49(58)47(41)56)64-37-17-9-31(10-18-37)30-7-15-34(16-8-30)63-36-21-25-39(26-22-36)65(59,60)38-23-19-35(20-24-38)62-33-13-5-29(6-14-33)28-3-11-32(61-2)12-4-28/h3-26H,1-2H3
InChIKeyQWNHNXMUQYLTKZ-UHFFFAOYSA-N
MW910.83 g/mol
LogP14.33
Rot. Bonds12

About 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene

1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene (PubChem CID 58185881) has the molecular formula C50H30F8O6S and a molecular weight of 910.83 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene
PubChem CID58185881
Molecular FormulaC50H30F8O6S
Molecular Weight910.83 g/mol
Exact Mass910.16
IUPAC Name1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene
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)cc3)cc2)cc1
InChIInChI=1S/C50H30F8O6S/c1-27-42(51)44(53)40(45(54)43(27)52)41-46(55)48(57)50(49(58)47(41)56)64-37-17-9-31(10-18-37)30-7-15-34(16-8-30)63-36-21-25-39(26-22-36)65(59,60)38-23-19-35(20-24-38)62-33-13-5-29(6-14-33)28-3-11-32(61-2)12-4-28/h3-26H,1-2H3
InChIKeyQWNHNXMUQYLTKZ-UHFFFAOYSA-N
XLogP14.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.83
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene (CID 58185881) is 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene 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)cc3)cc2)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene?
The InChIKey is QWNHNXMUQYLTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30F8O6S/c1-27-42(51)44(53)40(45(54)43(27)52)41-46(55)48(57)50(49(58)47(41)56)64-37-17-9-31(10-18-37)30-7-15-34(16-8-30)63-36-21-25-39(26-22-36)65(59,60)38-23-19-35(20-24-38)62-33-13-5-29(6-14-33)28-3-11-32(61-2)12-4-28/h3-26H,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene?
1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene has a molecular weight of 910.83 g/mol, XLogP of 14.33, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene is sourced from PubChem (CID 58185881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).