1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone

C10H10F2O3S — CID 79731711

IUPAC1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone
SMILESCc1cc(C(=O)CS(C)(=O)=O)c(F)cc1F
InChIInChI=1S/C10H10F2O3S/c1-6-3-7(9(12)4-8(6)11)10(13)5-16(2,14)15/h3-4H,5H2,1-2H3
InChIKeyXJQIERPYWASBNK-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.50
Rot. Bonds3

About 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone

1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone (PubChem CID 79731711) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone
PubChem CID79731711
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Name1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone
SMILESCc1cc(C(=O)CS(C)(=O)=O)c(F)cc1F
InChIInChI=1S/C10H10F2O3S/c1-6-3-7(9(12)4-8(6)11)10(13)5-16(2,14)15/h3-4H,5H2,1-2H3
InChIKeyXJQIERPYWASBNK-UHFFFAOYSA-N
XLogP1.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-5-methylphenyl)-2-methylsulfonylethanone
CID 115604643
1-(2,4-difluoro-5-methylphenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114966095
1-(2,4-difluoro-5-methylphenyl)-2-ethoxyethanone
CID 115783021
2-[2-(2,4-difluoro-5-methylphenyl)-2-oxoethoxy]acetic acid
CID 79732569
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
1-(2,4-difluoro-5-methylphenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 130817073
1-(2,4-difluoro-5-methylphenyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 114967794
1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene
CID 131983850
2-amino-1-(2-fluoro-4-methyl-5-methylsulfonylphenyl)ethanone
CID 117364606
N-(diethylsulfamoyl)-2,4-difluoro-5-methylbenzamide
CID 84585768
4-fluoro-2,5-dimethylbenzamide
CID 119025196
1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781002

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone?
The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone (CID 79731711) is 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone is Cc1cc(C(=O)CS(C)(=O)=O)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone?
The InChIKey is XJQIERPYWASBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3S/c1-6-3-7(9(12)4-8(6)11)10(13)5-16(2,14)15/h3-4H,5H2,1-2H3.
What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone?
1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone has a molecular weight of 248.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone is sourced from PubChem (CID 79731711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).