1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene

C27H26F4O4S — CID 118220782

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene
SMILESCOc1ccc(OC(C)(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C27H26F4O4S/c1-25(27(29,30)31,35-23-13-11-22(34-2)12-14-23)19-5-7-20(8-6-19)26(17-3-4-18-26)36(32,33)24-15-9-21(28)10-16-24/h5-16H,3-4,17-18H2,1-2H3
InChIKeyLTBLIYLYWXAKOO-UHFFFAOYSA-N
MW522.56 g/mol
LogP6.93
Rot. Bonds7

About 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene (PubChem CID 118220782) has the molecular formula C27H26F4O4S and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene
PubChem CID118220782
Molecular FormulaC27H26F4O4S
Molecular Weight522.56 g/mol
Exact Mass522.15
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene
SMILESCOc1ccc(OC(C)(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C27H26F4O4S/c1-25(27(29,30)31,35-23-13-11-22(34-2)12-14-23)19-5-7-20(8-6-19)26(17-3-4-18-26)36(32,33)24-15-9-21(28)10-16-24/h5-16H,3-4,17-18H2,1-2H3
InChIKeyLTBLIYLYWXAKOO-UHFFFAOYSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene (CID 118220782) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene is COc1ccc(OC(C)(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene?
The InChIKey is LTBLIYLYWXAKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O4S/c1-25(27(29,30)31,35-23-13-11-22(34-2)12-14-23)19-5-7-20(8-6-19)26(17-3-4-18-26)36(32,33)24-15-9-21(28)10-16-24/h5-16H,3-4,17-18H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene has a molecular weight of 522.56 g/mol, XLogP of 6.93, 7 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-trifluoro-2-(4-methoxyphenoxy)propan-2-yl]benzene is sourced from PubChem (CID 118220782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).