1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone

C21H22F2O3S — CID 58344106

IUPAC1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H22F2O3S/c1-14(24)16-4-2-15(3-5-16)13-27(25,26)19-9-6-17(7-10-19)20-11-8-18(22)12-21(20)23/h6-12,15-16H,2-5,13H2,1H3
InChIKeyJGDGXPLWLCXGIG-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone

1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone (PubChem CID 58344106) has the molecular formula C21H22F2O3S and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone
PubChem CID58344106
Molecular FormulaC21H22F2O3S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H22F2O3S/c1-14(24)16-4-2-15(3-5-16)13-27(25,26)19-9-6-17(7-10-19)20-11-8-18(22)12-21(20)23/h6-12,15-16H,2-5,13H2,1H3
InChIKeyJGDGXPLWLCXGIG-UHFFFAOYSA-N
XLogP4.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone (CID 58344106) is 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone is CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone?
The InChIKey is JGDGXPLWLCXGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O3S/c1-14(24)16-4-2-15(3-5-16)13-27(25,26)19-9-6-17(7-10-19)20-11-8-18(22)12-21(20)23/h6-12,15-16H,2-5,13H2,1H3.
What are the key properties of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone?
1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone has a molecular weight of 392.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]ethanone is sourced from PubChem (CID 58344106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).