1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene

C43H36F6O4S — CID 91361574

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene
SMILESCc1ccc(C(c2cccc(C)c2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22O4S.C17H14F6/c1-19-3-7-21(8-4-19)29-23-11-15-25(16-12-23)31(27,28)26-17-13-24(14-18-26)30-22-9-5-20(2)6-10-22;1-11-6-8-13(9-7-11)15(16(18,19)20,17(21,22)23)14-5-3-4-12(2)10-14/h3-18H,1-2H3;3-10H,1-2H3
InChIKeyWCEQAYKMFNFDHL-UHFFFAOYSA-N
MW762.81 g/mol
LogP12.43
Rot. Bonds8

About 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene

1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene (PubChem CID 91361574) has the molecular formula C43H36F6O4S and a molecular weight of 762.81 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene
PubChem CID91361574
Molecular FormulaC43H36F6O4S
Molecular Weight762.81 g/mol
Exact Mass762.22
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene
SMILESCc1ccc(C(c2cccc(C)c2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22O4S.C17H14F6/c1-19-3-7-21(8-4-19)29-23-11-15-25(16-12-23)31(27,28)26-17-13-24(14-18-26)30-22-9-5-20(2)6-10-22;1-11-6-8-13(9-7-11)15(16(18,19)20,17(21,22)23)14-5-3-4-12(2)10-14/h3-18H,1-2H3;3-10H,1-2H3
InChIKeyWCEQAYKMFNFDHL-UHFFFAOYSA-N
XLogP12.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.81
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene (CID 91361574) is 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene is Cc1ccc(C(c2cccc(C)c2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene?
The InChIKey is WCEQAYKMFNFDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4S.C17H14F6/c1-19-3-7-21(8-4-19)29-23-11-15-25(16-12-23)31(27,28)26-17-13-24(14-18-26)30-22-9-5-20(2)6-10-22;1-11-6-8-13(9-7-11)15(16(18,19)20,17(21,22)23)14-5-3-4-12(2)10-14/h3-18H,1-2H3;3-10H,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene?
1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene has a molecular weight of 762.81 g/mol, XLogP of 12.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 91361574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).