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]propyl]phenyl]sulfonyl-4-methylbenzene

C48H44F6O6S2 — CID 87431275

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]propyl]phenyl]sulfonyl-4-methylbenzene
SMILESCCC(Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)CC)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C48H44F6O6S2/c1-6-44(33-10-26-41(27-11-33)61(55,56)40-24-8-32(3)9-25-40)60-39-20-14-36(15-21-39)46(47(49,50)51,48(52,53)54)35-12-18-37(19-13-35)59-38-22-30-43(31-23-38)62(57,58)42-28-16-34(17-29-42)45(4,5)7-2/h8-31,44H,6-7H2,1-5H3
InChIKeyYGJPTNGZONMFEC-UHFFFAOYSA-N
MW895.00 g/mol
LogP13.08
Rot. Bonds14

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]propyl]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]propyl]phenyl]sulfonyl-4-methylbenzene (PubChem CID 87431275) has the molecular formula C48H44F6O6S2 and a molecular weight of 895.00 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]propyl]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]propyl]phenyl]sulfonyl-4-methylbenzene
PubChem CID87431275
Molecular FormulaC48H44F6O6S2
Molecular Weight895.00 g/mol
Exact Mass894.25
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]propyl]phenyl]sulfonyl-4-methylbenzene
SMILESCCC(Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)CC)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C48H44F6O6S2/c1-6-44(33-10-26-41(27-11-33)61(55,56)40-24-8-32(3)9-25-40)60-39-20-14-36(15-21-39)46(47(49,50)51,48(52,53)54)35-12-18-37(19-13-35)59-38-22-30-43(31-23-38)62(57,58)42-28-16-34(17-29-42)45(4,5)7-2/h8-31,44H,6-7H2,1-5H3
InChIKeyYGJPTNGZONMFEC-UHFFFAOYSA-N
XLogP13.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.00
LogP ≤ 513.08
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]propyl]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]propyl]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]propyl]phenyl]sulfonyl-4-methylbenzene (CID 87431275) 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]propyl]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]propyl]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]propyl]phenyl]sulfonyl-4-methylbenzene is CCC(Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)CC)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-[1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]propyl]phenyl]sulfonyl-4-methylbenzene?
The InChIKey is YGJPTNGZONMFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F6O6S2/c1-6-44(33-10-26-41(27-11-33)61(55,56)40-24-8-32(3)9-25-40)60-39-20-14-36(15-21-39)46(47(49,50)51,48(52,53)54)35-12-18-37(19-13-35)59-38-22-30-43(31-23-38)62(57,58)42-28-16-34(17-29-42)45(4,5)7-2/h8-31,44H,6-7H2,1-5H3.
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]propyl]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]propyl]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 895.00 g/mol, XLogP of 13.08, 14 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]propyl]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 87431275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).