1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone

C15H13FO4S — CID 43807076

IUPAC1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cccc(S(C)(=O)=O)c2)c(F)c1
InChIInChI=1S/C15H13FO4S/c1-10(17)11-6-7-15(14(16)8-11)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3
InChIKeyYIMPTCJYLHZMQJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.22
Rot. Bonds4

About 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone

1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone (PubChem CID 43807076) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
PubChem CID43807076
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cccc(S(C)(=O)=O)c2)c(F)c1
InChIInChI=1S/C15H13FO4S/c1-10(17)11-6-7-15(14(16)8-11)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3
InChIKeyYIMPTCJYLHZMQJ-UHFFFAOYSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde
CID 43807105
1-[3-fluoro-4-(3-nitrophenoxy)phenyl]ethanone
CID 61030514
1-[3-(4-bromo-2-fluorophenoxy)phenyl]ethanone
CID 79167211
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid
CID 105405826
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
methyl 4-(4-acetyl-2-fluorophenoxy)benzoate
CID 60674012
1-[3-fluoro-4-(4-methylsulfanylphenoxy)phenyl]ethanone
CID 63647834
5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 63675113
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone (CID 43807076) is 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2cccc(S(C)(=O)=O)c2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone?
The InChIKey is YIMPTCJYLHZMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-10(17)11-6-7-15(14(16)8-11)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3.
What are the key properties of 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone?
1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone has a molecular weight of 308.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone is sourced from PubChem (CID 43807076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).