1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene

C25H27F7O5S — CID 118220747

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene
SMILESCOCCOCCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H27F7O5S/c1-35-14-15-36-16-17-37-23(24(27,28)29,25(30,31)32)19-6-4-18(5-7-19)22(12-2-3-13-22)38(33,34)21-10-8-20(26)9-11-21/h4-11H,2-3,12-17H2,1H3
InChIKeyGTERXDRQDWRVNV-UHFFFAOYSA-N
MW572.54 g/mol
LogP6.07
Rot. Bonds11

About 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene (PubChem CID 118220747) has the molecular formula C25H27F7O5S and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene
PubChem CID118220747
Molecular FormulaC25H27F7O5S
Molecular Weight572.54 g/mol
Exact Mass572.15
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene
SMILESCOCCOCCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H27F7O5S/c1-35-14-15-36-16-17-37-23(24(27,28)29,25(30,31)32)19-6-4-18(5-7-19)22(12-2-3-13-22)38(33,34)21-10-8-20(26)9-11-21/h4-11H,2-3,12-17H2,1H3
InChIKeyGTERXDRQDWRVNV-UHFFFAOYSA-N
XLogP6.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene (CID 118220747) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene is COCCOCCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene?
The InChIKey is GTERXDRQDWRVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F7O5S/c1-35-14-15-36-16-17-37-23(24(27,28)29,25(30,31)32)19-6-4-18(5-7-19)22(12-2-3-13-22)38(33,34)21-10-8-20(26)9-11-21/h4-11H,2-3,12-17H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene has a molecular weight of 572.54 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]benzene is sourced from PubChem (CID 118220747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).