3-fluoro-4-(4-methylsulfonylphenoxy)aniline

C13H12FNO3S — CID 43806836

IUPAC3-fluoro-4-(4-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(N)cc2F)cc1
InChIInChI=1S/C13H12FNO3S/c1-19(16,17)11-5-3-10(4-6-11)18-13-7-2-9(15)8-12(13)14/h2-8H,15H2,1H3
InChIKeyMWIGNFGFQBMVRW-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.60
Rot. Bonds3

About 3-fluoro-4-(4-methylsulfonylphenoxy)aniline

3-fluoro-4-(4-methylsulfonylphenoxy)aniline (PubChem CID 43806836) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylsulfonylphenoxy)aniline.

Molecular Properties

Compound Name3-fluoro-4-(4-methylsulfonylphenoxy)aniline
PubChem CID43806836
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name3-fluoro-4-(4-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(N)cc2F)cc1
InChIInChI=1S/C13H12FNO3S/c1-19(16,17)11-5-3-10(4-6-11)18-13-7-2-9(15)8-12(13)14/h2-8H,15H2,1H3
InChIKeyMWIGNFGFQBMVRW-UHFFFAOYSA-N
XLogP2.60
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-(4-methylsulfonylphenoxy)aniline
CID 66095645
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline
CID 61015522
(1R)-1-[3-fluoro-4-(4-methylsulfonylphenoxy)phenyl]ethanol
CID 63374650
3-fluoro-4-(4-iodophenoxy)aniline
CID 43144708
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine
CID 63803669
[2-fluoro-6-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 79517826
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline
CID 167530156
4-(4,5-difluoro-2-methylphenoxy)benzenesulfonamide
CID 114276763

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylsulfonylphenoxy)aniline?
The IUPAC name of 3-fluoro-4-(4-methylsulfonylphenoxy)aniline (CID 43806836) is 3-fluoro-4-(4-methylsulfonylphenoxy)aniline.
What is the SMILES notation for 3-fluoro-4-(4-methylsulfonylphenoxy)aniline?
The canonical SMILES for 3-fluoro-4-(4-methylsulfonylphenoxy)aniline is CS(=O)(=O)c1ccc(Oc2ccc(N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-(4-methylsulfonylphenoxy)aniline?
The InChIKey is MWIGNFGFQBMVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-19(16,17)11-5-3-10(4-6-11)18-13-7-2-9(15)8-12(13)14/h2-8H,15H2,1H3.
What are the key properties of 3-fluoro-4-(4-methylsulfonylphenoxy)aniline?
3-fluoro-4-(4-methylsulfonylphenoxy)aniline has a molecular weight of 281.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylsulfonylphenoxy)aniline is sourced from PubChem (CID 43806836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).