1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene

C22H16F6O3S — CID 18996448

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(C(c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F6O3S/c1-32(29,30)19-13-11-18(12-14-19)31-17-9-7-16(8-10-17)20(21(23,24)25,22(26,27)28)15-5-3-2-4-6-15/h2-14H,1H3
InChIKeyHMMGHAIMFOUBQX-UHFFFAOYSA-N
MW474.42 g/mol
LogP6.29
Rot. Bonds5

About 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene

1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene (PubChem CID 18996448) has the molecular formula C22H16F6O3S and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene
PubChem CID18996448
Molecular FormulaC22H16F6O3S
Molecular Weight474.42 g/mol
Exact Mass474.07
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(C(c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F6O3S/c1-32(29,30)19-13-11-18(12-14-19)31-17-9-7-16(8-10-17)20(21(23,24)25,22(26,27)28)15-5-3-2-4-6-15/h2-14H,1H3
InChIKeyHMMGHAIMFOUBQX-UHFFFAOYSA-N
XLogP6.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-Methyl-3-{4-[(4-methylphenyl)sulfonyl]phenoxy}benzene
CID 786799
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
1,2-Difluoro-4-(4-methoxy-3-methylpheny)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10739009
US9771320, Example 13
CID 118220919
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
CID 11362161
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200
1,2-Difluoro-3-(4-methoxy-3-methylphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394204
2-Fluoro-1-methoxy-4-[2-[4-(methylsulfonyl)phenyl]phenyl]benzene
CID 10546170
US9771320, Example 127
CID 118220718

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene (CID 18996448) is 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene is CS(=O)(=O)c1ccc(Oc2ccc(C(c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene?
The InChIKey is HMMGHAIMFOUBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6O3S/c1-32(29,30)19-13-11-18(12-14-19)31-17-9-7-16(8-10-17)20(21(23,24)25,22(26,27)28)15-5-3-2-4-6-15/h2-14H,1H3.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene?
1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene has a molecular weight of 474.42 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene is sourced from PubChem (CID 18996448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).