2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol

C25H22F4O3S — CID 118220705

IUPAC2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(O)(c3ccccc3)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C25H22F4O3S/c26-21-12-14-22(15-13-21)33(31,32)23(16-4-5-17-23)18-8-10-20(11-9-18)24(30,25(27,28)29)19-6-2-1-3-7-19/h1-3,6-15,30H,4-5,16-17H2
InChIKeyZXNVVWGIGCFTSZ-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.87
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol

2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol (PubChem CID 118220705) has the molecular formula C25H22F4O3S and a molecular weight of 478.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol
PubChem CID118220705
Molecular FormulaC25H22F4O3S
Molecular Weight478.51 g/mol
Exact Mass478.12
IUPAC Name2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(O)(c3ccccc3)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C25H22F4O3S/c26-21-12-14-22(15-13-21)33(31,32)23(16-4-5-17-23)18-8-10-20(11-9-18)24(30,25(27,28)29)19-6-2-1-3-7-19/h1-3,6-15,30H,4-5,16-17H2
InChIKeyZXNVVWGIGCFTSZ-UHFFFAOYSA-N
XLogP5.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol (CID 118220705) is 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(O)(c3ccccc3)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol?
The InChIKey is ZXNVVWGIGCFTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4O3S/c26-21-12-14-22(15-13-21)33(31,32)23(16-4-5-17-23)18-8-10-20(11-9-18)24(30,25(27,28)29)19-6-2-1-3-7-19/h1-3,6-15,30H,4-5,16-17H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol?
2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol has a molecular weight of 478.51 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]-1-phenylethanol is sourced from PubChem (CID 118220705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).