1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene

C51H28F12O8S2 — CID 58185856

IUPAC1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
SMILESCc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(S(C)(=O)=O)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(S(=O)(=O)c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C51H28F12O8S2/c1-23-33(68-29-15-7-25(8-16-29)27-11-19-31(20-12-27)70-47-37(54)43(60)49(72(3,64)65)44(61)38(47)55)5-4-6-34(23)69-30-17-9-26(10-18-30)28-13-21-32(22-14-28)71-48-39(56)45(62)51(46(63)40(48)57)73(66,67)50-41(58)35(52)24(2)36(53)42(50)59/h4-22H,1-3H3
InChIKeyDFDALKJJOPAUCT-UHFFFAOYSA-N
MW1060.89 g/mol
LogP14.71
Rot. Bonds13

About 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene

1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene (PubChem CID 58185856) has the molecular formula C51H28F12O8S2 and a molecular weight of 1060.89 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
PubChem CID58185856
Molecular FormulaC51H28F12O8S2
Molecular Weight1060.89 g/mol
Exact Mass1060.10
IUPAC Name1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
SMILESCc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(S(C)(=O)=O)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(S(=O)(=O)c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C51H28F12O8S2/c1-23-33(68-29-15-7-25(8-16-29)27-11-19-31(20-12-27)70-47-37(54)43(60)49(72(3,64)65)44(61)38(47)55)5-4-6-34(23)69-30-17-9-26(10-18-30)28-13-21-32(22-14-28)71-48-39(56)45(62)51(46(63)40(48)57)73(66,67)50-41(58)35(52)24(2)36(53)42(50)59/h4-22H,1-3H3
InChIKeyDFDALKJJOPAUCT-UHFFFAOYSA-N
XLogP14.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.89
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene with MolForge

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Related Compounds

1-[3-[4-(Trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
CID 19987051
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 23557757
1-Ethenyl-4-[4-[2-[4-[4-[4-[4-[2-[4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorobenzene
CID 23575469
1-(Trifluoromethyl)-3-[3-[4-[4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene
CID 53855357
2-[3-[4-(1,1,2,2,2-Pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene
CID 57070145
1-[3-[4-(1,1,2,2,2-Pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene
CID 57307951
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
1,3-Difluoro-2-(trifluoromethylsulfonyl)-5-(2,4,6-tripropoxyphenyl)benzene
CID 57676102
1-[4-[4-[2-[4-(4-Ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 57679060
1,2,4,5-Tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 57684152
1-[4-[4-[2-[4-[4-(4-Benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57903589

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-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene (CID 58185856) is 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene is Cc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(S(C)(=O)=O)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(S(=O)(=O)c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)cc2)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene?
The InChIKey is DFDALKJJOPAUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28F12O8S2/c1-23-33(68-29-15-7-25(8-16-29)27-11-19-31(20-12-27)70-47-37(54)43(60)49(72(3,64)65)44(61)38(47)55)5-4-6-34(23)69-30-17-9-26(10-18-30)28-13-21-32(22-14-28)71-48-39(56)45(62)51(46(63)40(48)57)73(66,67)50-41(58)35(52)24(2)36(53)42(50)59/h4-22H,1-3H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene?
1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene has a molecular weight of 1060.89 g/mol, XLogP of 14.71, 13 rotatable bonds, 0 hydrogen bond donors, and 8 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-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 58185856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).