1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone

C21H16F2O4S — CID 139699273

IUPAC1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C21H16F2O4S/c1-13(24)15-5-9-18(14-3-7-17(8-4-14)28(2,25)26)21(11-15)27-20-10-6-16(22)12-19(20)23/h3-12H,1-2H3
InChIKeyDFISPNSFCZEUSS-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.03
Rot. Bonds5

About 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone

1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone (PubChem CID 139699273) has the molecular formula C21H16F2O4S and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone
PubChem CID139699273
Molecular FormulaC21H16F2O4S
Molecular Weight402.42 g/mol
Exact Mass402.07
IUPAC Name1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C21H16F2O4S/c1-13(24)15-5-9-18(14-3-7-17(8-4-14)28(2,25)26)21(11-15)27-20-10-6-16(22)12-19(20)23/h3-12H,1-2H3
InChIKeyDFISPNSFCZEUSS-UHFFFAOYSA-N
XLogP5.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
2-(3,5-Difluoro-phenoxy)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10594921
1,3-Diarylprop-2-yn-1-one, 13l
CID 11659658
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
(E)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934099
(Z)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934100
2-(4-Fluorophenyl)-3-(4-methylsulfonylphenyl)-1-benzofuran
CID 155536520
(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 166633450
3-(3-Fluoro-4-methoxy-phenyl)-2-(4-methanesulfonyl-phenyl)-benzofuran
CID 44316044
1-(2-{[4-(Benzylsulfonyl)benzyl]oxy}phenyl)ethanone
CID 1300495
1-(4-Fluorophenyl)-3-(furan-2-yl)-3-tosylpropan-1-one
CID 3135157
(E)-3-(2,3-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 127031680

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone (CID 139699273) is 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone is CC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Oc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone?
The InChIKey is DFISPNSFCZEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O4S/c1-13(24)15-5-9-18(14-3-7-17(8-4-14)28(2,25)26)21(11-15)27-20-10-6-16(22)12-19(20)23/h3-12H,1-2H3.
What are the key properties of 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone?
1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone has a molecular weight of 402.42 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone is sourced from PubChem (CID 139699273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).