1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene

C24H21F3O2S — CID 118212103

IUPAC1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(F)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C24H21F3O2S/c25-21-12-14-22(15-13-21)30(28,29)23(16-4-5-17-23)18-8-10-20(11-9-18)24(26,27)19-6-2-1-3-7-19/h1-3,6-15H,4-5,16-17H2
InChIKeyJQHOSEOLYCRGOX-UHFFFAOYSA-N
MW430.49 g/mol
LogP6.21
Rot. Bonds5

About 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene

1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene (PubChem CID 118212103) has the molecular formula C24H21F3O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene.

Molecular Properties

Compound Name1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene
PubChem CID118212103
Molecular FormulaC24H21F3O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(F)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C24H21F3O2S/c25-21-12-14-22(15-13-21)30(28,29)23(16-4-5-17-23)18-8-10-20(11-9-18)24(26,27)19-6-2-1-3-7-19/h1-3,6-15H,4-5,16-17H2
InChIKeyJQHOSEOLYCRGOX-UHFFFAOYSA-N
XLogP6.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene?
The IUPAC name of 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene (CID 118212103) is 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene.
What is the SMILES notation for 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene?
The canonical SMILES for 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(F)c3ccccc3)cc2)CCCC1.
What is the InChIKey of 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene?
The InChIKey is JQHOSEOLYCRGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O2S/c25-21-12-14-22(15-13-21)30(28,29)23(16-4-5-17-23)18-8-10-20(11-9-18)24(26,27)19-6-2-1-3-7-19/h1-3,6-15H,4-5,16-17H2.
What are the key properties of 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene?
1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene has a molecular weight of 430.49 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(phenyl)methyl]-4-[1-(4-fluorophenyl)sulfonylcyclopentyl]benzene is sourced from PubChem (CID 118212103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).