1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene

C42H32F6O7S2 — CID 59873948

IUPAC1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
SMILESCCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(OC)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C42H32F6O7S2/c1-3-28-4-20-36(21-5-28)56(49,50)38-24-16-34(17-25-38)54-32-10-6-29(7-11-32)40(41(43,44)45,42(46,47)48)30-8-12-33(13-9-30)55-35-18-26-39(27-19-35)57(51,52)37-22-14-31(53-2)15-23-37/h4-27H,3H2,1-2H3
InChIKeyYIFHNGRBFCVMHA-UHFFFAOYSA-N
MW826.83 g/mol
LogP10.92
Rot. Bonds12

About 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene

1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene (PubChem CID 59873948) has the molecular formula C42H32F6O7S2 and a molecular weight of 826.83 g/mol. Its IUPAC name is 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
PubChem CID59873948
Molecular FormulaC42H32F6O7S2
Molecular Weight826.83 g/mol
Exact Mass826.15
IUPAC Name1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
SMILESCCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(OC)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C42H32F6O7S2/c1-3-28-4-20-36(21-5-28)56(49,50)38-24-16-34(17-25-38)54-32-10-6-29(7-11-32)40(41(43,44)45,42(46,47)48)30-8-12-33(13-9-30)55-35-18-26-39(27-19-35)57(51,52)37-22-14-31(53-2)15-23-37/h4-27H,3H2,1-2H3
InChIKeyYIFHNGRBFCVMHA-UHFFFAOYSA-N
XLogP10.92
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.83
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Fluoro-4-[[4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481347
1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene
CID 101401560
[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
CID 134951417
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623266
10-(4-(tert-butyl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436417
(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-Phenyl-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996463

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene (CID 59873948) is 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene is CCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(OC)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene?
The InChIKey is YIFHNGRBFCVMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32F6O7S2/c1-3-28-4-20-36(21-5-28)56(49,50)38-24-16-34(17-25-38)54-32-10-6-29(7-11-32)40(41(43,44)45,42(46,47)48)30-8-12-33(13-9-30)55-35-18-26-39(27-19-35)57(51,52)37-22-14-31(53-2)15-23-37/h4-27H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene?
1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene has a molecular weight of 826.83 g/mol, XLogP of 10.92, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 59873948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).