1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene

C47H42F6O6S2 — CID 88979766

IUPAC1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene
SMILESCCC(C)(Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C47H42F6O6S2/c1-6-44(5,34-15-27-42(28-16-34)60(54,55)40-23-7-32(4)8-24-40)59-39-19-13-36(14-20-39)45(46(48,49)50,47(51,52)53)35-11-17-37(18-12-35)58-38-21-29-43(30-22-38)61(56,57)41-25-9-33(10-26-41)31(2)3/h7-31H,6H2,1-5H3
InChIKeyDHGNMSBKZGOABT-UHFFFAOYSA-N
MW880.97 g/mol
LogP12.69
Rot. Bonds13

About 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene

1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene (PubChem CID 88979766) has the molecular formula C47H42F6O6S2 and a molecular weight of 880.97 g/mol. Its IUPAC name is 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene
PubChem CID88979766
Molecular FormulaC47H42F6O6S2
Molecular Weight880.97 g/mol
Exact Mass880.23
IUPAC Name1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene
SMILESCCC(C)(Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C47H42F6O6S2/c1-6-44(5,34-15-27-42(28-16-34)60(54,55)40-23-7-32(4)8-24-40)59-39-19-13-36(14-20-39)45(46(48,49)50,47(51,52)53)35-11-17-37(18-12-35)58-38-21-29-43(30-22-38)61(56,57)41-25-9-33(10-26-41)31(2)3/h7-31H,6H2,1-5H3
InChIKeyDHGNMSBKZGOABT-UHFFFAOYSA-N
XLogP12.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.97
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene with MolForge

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Related Compounds

1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 59008627
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 59165224
5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 88960516
bis(4-methylphenyl)methanone;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157198968
1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene
CID 135215267
4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol
CID 145180657
1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid
CID 90830034
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58214163
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone;(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]methanone
CID 91292573
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene (CID 88979766) is 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene is CCC(C)(Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene?
The InChIKey is DHGNMSBKZGOABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F6O6S2/c1-6-44(5,34-15-27-42(28-16-34)60(54,55)40-23-7-32(4)8-24-40)59-39-19-13-36(14-20-39)45(46(48,49)50,47(51,52)53)35-11-17-37(18-12-35)58-38-21-29-43(30-22-38)61(56,57)41-25-9-33(10-26-41)31(2)3/h7-31H,6H2,1-5H3.
What are the key properties of 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene?
1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 880.97 g/mol, XLogP of 12.69, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 88979766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).