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

C23H23F7O4S — CID 118220789

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene
SMILESCOCCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H23F7O4S/c1-33-14-15-34-21(22(25,26)27,23(28,29)30)17-6-4-16(5-7-17)20(12-2-3-13-20)35(31,32)19-10-8-18(24)9-11-19/h4-11H,2-3,12-15H2,1H3
InChIKeyMCANDXITAIDMRL-UHFFFAOYSA-N
MW528.49 g/mol
LogP6.05
Rot. Bonds8

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

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene (PubChem CID 118220789) has the molecular formula C23H23F7O4S and a molecular weight of 528.49 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene
PubChem CID118220789
Molecular FormulaC23H23F7O4S
Molecular Weight528.49 g/mol
Exact Mass528.12
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene
SMILESCOCCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H23F7O4S/c1-33-14-15-34-21(22(25,26)27,23(28,29)30)17-6-4-16(5-7-17)20(12-2-3-13-20)35(31,32)19-10-8-18(24)9-11-19/h4-11H,2-3,12-15H2,1H3
InChIKeyMCANDXITAIDMRL-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyethoxy)propan-2-yl]benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene (CID 118220789) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)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-methoxyethoxy)propan-2-yl]benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene is COCCOC(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-methoxyethoxy)propan-2-yl]benzene?
The InChIKey is MCANDXITAIDMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7O4S/c1-33-14-15-34-21(22(25,26)27,23(28,29)30)17-6-4-16(5-7-17)20(12-2-3-13-20)35(31,32)19-10-8-18(24)9-11-19/h4-11H,2-3,12-15H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxy)propan-2-yl]benzene has a molecular weight of 528.49 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-methoxyethoxy)propan-2-yl]benzene is sourced from PubChem (CID 118220789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).