1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene

C29H22F6O2S — CID 23557756

IUPAC1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene
SMILESCOc1ccc(C(c2ccc(Oc3ccc(Sc4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H22F6O2S/c1-19-3-15-25(16-4-19)38-26-17-13-24(14-18-26)37-23-11-7-21(8-12-23)27(28(30,31)32,29(33,34)35)20-5-9-22(36-2)10-6-20/h3-18H,1-2H3
InChIKeyWCIWBIMBITWLCQ-UHFFFAOYSA-N
MW548.55 g/mol
LogP9.36
Rot. Bonds7

About 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene

1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene (PubChem CID 23557756) has the molecular formula C29H22F6O2S and a molecular weight of 548.55 g/mol. Its IUPAC name is 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene
PubChem CID23557756
Molecular FormulaC29H22F6O2S
Molecular Weight548.55 g/mol
Exact Mass548.12
IUPAC Name1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene
SMILESCOc1ccc(C(c2ccc(Oc3ccc(Sc4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H22F6O2S/c1-19-3-15-25(16-4-19)38-26-17-13-24(14-18-26)37-23-11-7-21(8-12-23)27(28(30,31)32,29(33,34)35)20-5-9-22(36-2)10-6-20/h3-18H,1-2H3
InChIKeyWCIWBIMBITWLCQ-UHFFFAOYSA-N
XLogP9.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-((2-Methyl-2-(4-((trifluoromethyl)thio)phenyl)propoxy)methyl)-3-phenoxybenzene
CID 3027314
Benzene, 1-((2-(4-(methylthio)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067131
Benzene, 1-((2-(4-(ethylthio)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067203
Benzene, 1-fluoro-4-((2-(4-((1-methylethyl)thio)phenyl)-2-methylpropoxy)methyl)-2-phenoxy-
CID 3068494
1,1,1,3,3,3-Hexafluoro-2,2-bis[4-(4-methylphenoxy)phenyl]propane
CID 22959506
2-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)-4-phenyl-5-(4-(trifluoromethyl)phenyl)thiophene
CID 86341903
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347
4'-Butoxy-4-trifluoromethylsulfanyl-biphenyl
CID 14816969
4-(4-Methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]thiophene
CID 101785762
3-(4-Methoxyphenyl)-4-(4-methylphenyl)-2-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
CID 102590604
3-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyloxetane
CID 138972843
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623266

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene?
The IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene (CID 23557756) is 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene?
The canonical SMILES for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene is COc1ccc(C(c2ccc(Oc3ccc(Sc4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene?
The InChIKey is WCIWBIMBITWLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2S/c1-19-3-15-25(16-4-19)38-26-17-13-24(14-18-26)37-23-11-7-21(8-12-23)27(28(30,31)32,29(33,34)35)20-5-9-22(36-2)10-6-20/h3-18H,1-2H3.
What are the key properties of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene?
1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene has a molecular weight of 548.55 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-4-(4-methylphenyl)sulfanylbenzene is sourced from PubChem (CID 23557756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).