1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one

C13H17FO4S — CID 64644323

IUPAC1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one
SMILESCOCCS(=O)(=O)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO4S/c1-18-8-10-19(16,17)9-2-3-13(15)11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3
InChIKeyRPDTZFIEEROWPI-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.85
Rot. Bonds8

About 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one

1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one (PubChem CID 64644323) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one
PubChem CID64644323
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one
SMILESCOCCS(=O)(=O)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO4S/c1-18-8-10-19(16,17)9-2-3-13(15)11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3
InChIKeyRPDTZFIEEROWPI-UHFFFAOYSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate
CID 64636915
1-(4-fluorophenyl)-4-[2-methoxyethyl(methyl)amino]butan-1-one
CID 61427319
2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78830805
5-(4-fluorophenyl)-N-(3-methoxypropyl)-5-oxopentanamide
CID 110298068
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(4-fluorophenyl)-3-[2-methoxyethyl(propan-2-yl)amino]propan-1-one
CID 82952009
4-(4-fluorophenyl)-N-(3-methoxypropyl)-4-oxobutanamide
CID 110297981
1-(4-fluorophenyl)-5-methoxyhexan-1-one
CID 145375839
1-(4-fluorophenyl)-2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanone
CID 110356968
1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
CID 79849841
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64644091

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one (CID 64644323) is 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one is COCCS(=O)(=O)CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one?
The InChIKey is RPDTZFIEEROWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-18-8-10-19(16,17)9-2-3-13(15)11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one?
1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one has a molecular weight of 288.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one is sourced from PubChem (CID 64644323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).