1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene

C52H40F10O6S — CID 58185903

IUPAC1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene
SMILESCOCc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)C(F)(F)F)cc5)cc4)cc3C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C52H40F10O6S/c1-30-28-42(26-27-43(30)67-39-18-12-35(13-19-39)49(3,51(57,58)59)33-8-6-32(7-9-33)29-65-5)69(63,64)41-24-22-38(23-25-41)66-37-16-10-34(11-17-37)50(4,52(60,61)62)36-14-20-40(21-15-36)68-48-46(55)44(53)31(2)45(54)47(48)56/h6-28H,29H2,1-5H3
InChIKeyISUDCUPDWDHIHW-UHFFFAOYSA-N
MW982.93 g/mol
LogP14.95
Rot. Bonds14

About 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene

1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene (PubChem CID 58185903) has the molecular formula C52H40F10O6S and a molecular weight of 982.93 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene
PubChem CID58185903
Molecular FormulaC52H40F10O6S
Molecular Weight982.93 g/mol
Exact Mass982.24
IUPAC Name1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene
SMILESCOCc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)C(F)(F)F)cc5)cc4)cc3C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C52H40F10O6S/c1-30-28-42(26-27-43(30)67-39-18-12-35(13-19-39)49(3,51(57,58)59)33-8-6-32(7-9-33)29-65-5)69(63,64)41-24-22-38(23-25-41)66-37-16-10-34(11-17-37)50(4,52(60,61)62)36-14-20-40(21-15-36)68-48-46(55)44(53)31(2)45(54)47(48)56/h6-28H,29H2,1-5H3
InChIKeyISUDCUPDWDHIHW-UHFFFAOYSA-N
XLogP14.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.93
LogP ≤ 514.95
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-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene with MolForge

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Related Compounds

US9771320, Example 127
CID 118220718
US9771320, Example 133
CID 118220788
US9771320, Example 94
CID 118220838
1-Fluoro-4-[[4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481347
(4-Methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
CID 18683142
4-[1,2,2,3,3,4-Hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl chloride
CID 18739174
4-[1,2,2,3,3,4-Hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride
CID 18739175
1-(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene
CID 18996448
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
CID 18996449
1-(2-Phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996457
1-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996464
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene (CID 58185903) is 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene is COCc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)C(F)(F)F)cc5)cc4)cc3C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene?
The InChIKey is ISUDCUPDWDHIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40F10O6S/c1-30-28-42(26-27-43(30)67-39-18-12-35(13-19-39)49(3,51(57,58)59)33-8-6-32(7-9-33)29-65-5)69(63,64)41-24-22-38(23-25-41)66-37-16-10-34(11-17-37)50(4,52(60,61)62)36-14-20-40(21-15-36)68-48-46(55)44(53)31(2)45(54)47(48)56/h6-28H,29H2,1-5H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene?
1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene has a molecular weight of 982.93 g/mol, XLogP of 14.95, 14 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-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene is sourced from PubChem (CID 58185903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).