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

C47H42F6O6S2 — CID 89047483

IUPAC1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene
SMILESCCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OC(C)c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C47H42F6O6S2/c1-6-44(4,5)34-15-27-42(28-16-34)61(56,57)43-29-21-39(22-30-43)59-38-19-13-36(14-20-38)45(46(48,49)50,47(51,52)53)35-11-17-37(18-12-35)58-32(3)33-9-25-41(26-10-33)60(54,55)40-23-7-31(2)8-24-40/h7-30,32H,6H2,1-5H3
InChIKeyPCETVELJBOTKPA-UHFFFAOYSA-N
MW880.97 g/mol
LogP12.69
Rot. Bonds13

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

1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene (PubChem CID 89047483) has the molecular formula C47H42F6O6S2 and a molecular weight of 880.97 g/mol. Its IUPAC name is 1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene
PubChem CID89047483
Molecular FormulaC47H42F6O6S2
Molecular Weight880.97 g/mol
Exact Mass880.23
IUPAC Name1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene
SMILESCCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OC(C)c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C47H42F6O6S2/c1-6-44(4,5)34-15-27-42(28-16-34)61(56,57)43-29-21-39(22-30-43)59-38-19-13-36(14-20-38)45(46(48,49)50,47(51,52)53)35-11-17-37(18-12-35)58-32(3)33-9-25-41(26-10-33)60(54,55)40-23-7-31(2)8-24-40/h7-30,32H,6H2,1-5H3
InChIKeyPCETVELJBOTKPA-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-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene (CID 89047483) is 1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene is CCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OC(C)c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene?
The InChIKey is PCETVELJBOTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F6O6S2/c1-6-44(4,5)34-15-27-42(28-16-34)61(56,57)43-29-21-39(22-30-43)59-38-19-13-36(14-20-38)45(46(48,49)50,47(51,52)53)35-11-17-37(18-12-35)58-32(3)33-9-25-41(26-10-33)60(54,55)40-23-7-31(2)8-24-40/h7-30,32H,6H2,1-5H3.
What are the key properties of 1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene?
1-[4-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]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-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]ethyl]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 89047483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).