1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone

C12H15FO4S — CID 78925927

IUPAC1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H15FO4S/c1-9(14)11-8-10(13)4-5-12(11)17-6-3-7-18(2,15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyNJSQITUUMZXOEI-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.84
Rot. Bonds6

About 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone

1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone (PubChem CID 78925927) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
PubChem CID78925927
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H15FO4S/c1-9(14)11-8-10(13)4-5-12(11)17-6-3-7-18(2,15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyNJSQITUUMZXOEI-UHFFFAOYSA-N
XLogP1.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]ethanone
CID 112769767
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
1-[5-fluoro-2-[2-(4-fluorophenoxy)ethoxy]phenyl]ethanone
CID 112787668
1-[2-[2-(4-bromophenoxy)ethoxy]-5-fluorophenyl]ethanone
CID 78906384
1-[2-(2-butoxyethoxy)-5-fluorophenyl]ethanone
CID 29003149
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
1-(5-fluoro-2-hept-6-enoxyphenyl)ethanone
CID 107007278
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
5-amino-2-(3-methylsulfonylpropoxy)benzamide
CID 106956095
1-[2-[(4-ethylphenyl)methoxy]-5-fluorophenyl]ethanone
CID 78992368

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone (CID 78925927) is 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone is CC(=O)c1cc(F)ccc1OCCCS(C)(=O)=O.
What is the InChIKey of 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone?
The InChIKey is NJSQITUUMZXOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-9(14)11-8-10(13)4-5-12(11)17-6-3-7-18(2,15)16/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone?
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone has a molecular weight of 274.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone is sourced from PubChem (CID 78925927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).