1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene

C56H36F14O6S — CID 59027694

IUPAC1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene
SMILESCOc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Cc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(OC)c(C)c8)cc7C)cc6)cc5)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C56H36F14O6S/c1-28-25-38(21-23-41(28)74-4)77(71,72)39-22-24-42(29(2)26-39)75-36-15-9-32(10-16-36)31-7-5-30(6-8-31)27-40-45(57)47(59)43(48(60)46(40)58)44-49(61)51(63)53(52(64)50(44)62)76-37-19-13-34(14-20-37)54(55(65,66)67,56(68,69)70)33-11-17-35(73-3)18-12-33/h5-26H,27H2,1-4H3
InChIKeyBLEJAWVTUUTABI-UHFFFAOYSA-N
MW1102.94 g/mol
LogP16.19
Rot. Bonds14

About 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene

1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene (PubChem CID 59027694) has the molecular formula C56H36F14O6S and a molecular weight of 1102.94 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene
PubChem CID59027694
Molecular FormulaC56H36F14O6S
Molecular Weight1102.94 g/mol
Exact Mass1102.20
IUPAC Name1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene
SMILESCOc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Cc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(OC)c(C)c8)cc7C)cc6)cc5)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C56H36F14O6S/c1-28-25-38(21-23-41(28)74-4)77(71,72)39-22-24-42(29(2)26-39)75-36-15-9-32(10-16-36)31-7-5-30(6-8-31)27-40-45(57)47(59)43(48(60)46(40)58)44-49(61)51(63)53(52(64)50(44)62)76-37-19-13-34(14-20-37)54(55(65,66)67,56(68,69)70)33-11-17-35(73-3)18-12-33/h5-26H,27H2,1-4H3
InChIKeyBLEJAWVTUUTABI-UHFFFAOYSA-N
XLogP16.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.94
LogP ≤ 516.19
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-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene with MolForge

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Related Compounds

US9771320, Example 127
CID 118220718
US9771320, Example 133
CID 118220788
(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
1-(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996469
1-(1,1,2,2,2-Pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 19987055

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene (CID 59027694) is 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene is COc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Cc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(OC)c(C)c8)cc7C)cc6)cc5)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene?
The InChIKey is BLEJAWVTUUTABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36F14O6S/c1-28-25-38(21-23-41(28)74-4)77(71,72)39-22-24-42(29(2)26-39)75-36-15-9-32(10-16-36)31-7-5-30(6-8-31)27-40-45(57)47(59)43(48(60)46(40)58)44-49(61)51(63)53(52(64)50(44)62)76-37-19-13-34(14-20-37)54(55(65,66)67,56(68,69)70)33-11-17-35(73-3)18-12-33/h5-26H,27H2,1-4H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene?
1,2,4,5-tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene has a molecular weight of 1102.94 g/mol, XLogP of 16.19, 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-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene is sourced from PubChem (CID 59027694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).