1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene

C33H27F7O3S — CID 118220716

IUPAC1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(-c4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C33H27F7O3S/c34-28-16-18-29(19-17-28)44(41,42)30(20-4-5-21-30)26-12-14-27(15-13-26)31(32(35,36)37,33(38,39)40)43-22-23-8-10-25(11-9-23)24-6-2-1-3-7-24/h1-3,6-19H,4-5,20-22H2
InChIKeyPOKUWNWQFRVYGH-UHFFFAOYSA-N
MW636.63 g/mol
LogP9.27
Rot. Bonds8

About 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene

1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene (PubChem CID 118220716) has the molecular formula C33H27F7O3S and a molecular weight of 636.63 g/mol. Its IUPAC name is 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene
PubChem CID118220716
Molecular FormulaC33H27F7O3S
Molecular Weight636.63 g/mol
Exact Mass636.16
IUPAC Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(-c4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C33H27F7O3S/c34-28-16-18-29(19-17-28)44(41,42)30(20-4-5-21-30)26-12-14-27(15-13-26)31(32(35,36)37,33(38,39)40)43-22-23-8-10-25(11-9-23)24-6-2-1-3-7-24/h1-3,6-19H,4-5,20-22H2
InChIKeyPOKUWNWQFRVYGH-UHFFFAOYSA-N
XLogP9.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene?
The IUPAC name of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene (CID 118220716) is 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene.
What is the SMILES notation for 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene?
The canonical SMILES for 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(-c4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene?
The InChIKey is POKUWNWQFRVYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F7O3S/c34-28-16-18-29(19-17-28)44(41,42)30(20-4-5-21-30)26-12-14-27(15-13-26)31(32(35,36)37,33(38,39)40)43-22-23-8-10-25(11-9-23)24-6-2-1-3-7-24/h1-3,6-19H,4-5,20-22H2.
What are the key properties of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene?
1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene has a molecular weight of 636.63 g/mol, XLogP of 9.27, 8 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-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-phenylbenzene is sourced from PubChem (CID 118220716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).