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

C46H34F12O5S — CID 59873951

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene
SMILESCCCc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(OC)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C46H34F12O5S/c1-3-4-29-5-7-30(8-6-29)41(43(47,48)49,44(50,51)52)32-11-17-35(18-12-32)62-37-21-25-39(26-22-37)64(59,60)40-27-23-38(24-28-40)63-36-19-13-33(14-20-36)42(45(53,54)55,46(56,57)58)31-9-15-34(61-2)16-10-31/h5-28H,3-4H2,1-2H3
InChIKeyZBWQVVBJDJSOND-UHFFFAOYSA-N
MW926.82 g/mol
LogP13.89
Rot. Bonds13

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

1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene (PubChem CID 59873951) has the molecular formula C46H34F12O5S and a molecular weight of 926.82 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene
PubChem CID59873951
Molecular FormulaC46H34F12O5S
Molecular Weight926.82 g/mol
Exact Mass926.19
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene
SMILESCCCc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(OC)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C46H34F12O5S/c1-3-4-29-5-7-30(8-6-29)41(43(47,48)49,44(50,51)52)32-11-17-35(18-12-32)62-37-21-25-39(26-22-37)64(59,60)40-27-23-38(24-28-40)63-36-19-13-33(14-20-36)42(45(53,54)55,46(56,57)58)31-9-15-34(61-2)16-10-31/h5-28H,3-4H2,1-2H3
InChIKeyZBWQVVBJDJSOND-UHFFFAOYSA-N
XLogP13.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.82
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

US9771320, Example 13
CID 118220919
US9771320, Example 127
CID 118220718
US9771320, Example 137
CID 118220762
US9771320, Example 136
CID 118220770
US9771320, Example 132
CID 118220779
US9771320, Example 138
CID 118220782
US9771320, Example 133
CID 118220788
US9771320, Example 134
CID 118220790
2-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)-4-phenyl-5-(4-(trifluoromethyl)phenyl)thiophene 1-oxide
CID 86341876
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
1-[(Z)-1,2-bis(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfanyl-4-(trifluoromethoxy)benzene
CID 176422562

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene (CID 59873951) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene is CCCc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(OC)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene?
The InChIKey is ZBWQVVBJDJSOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F12O5S/c1-3-4-29-5-7-30(8-6-29)41(43(47,48)49,44(50,51)52)32-11-17-35(18-12-32)62-37-21-25-39(26-22-37)64(59,60)40-27-23-38(24-28-40)63-36-19-13-33(14-20-36)42(45(53,54)55,46(56,57)58)31-9-15-34(61-2)16-10-31/h5-28H,3-4H2,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene has a molecular weight of 926.82 g/mol, XLogP of 13.89, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-4-propylbenzene is sourced from PubChem (CID 59873951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).