4-fluoro-2-(3-methylsulfonylphenoxy)aniline

C13H12FNO3S — CID 62375952

IUPAC4-fluoro-2-(3-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1cccc(Oc2cc(F)ccc2N)c1
InChIInChI=1S/C13H12FNO3S/c1-19(16,17)11-4-2-3-10(8-11)18-13-7-9(14)5-6-12(13)15/h2-8H,15H2,1H3
InChIKeyJNQVNRVOWHGWIU-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.60
Rot. Bonds3

About 4-fluoro-2-(3-methylsulfonylphenoxy)aniline

4-fluoro-2-(3-methylsulfonylphenoxy)aniline (PubChem CID 62375952) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-fluoro-2-(3-methylsulfonylphenoxy)aniline.

Molecular Properties

Compound Name4-fluoro-2-(3-methylsulfonylphenoxy)aniline
PubChem CID62375952
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name4-fluoro-2-(3-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1cccc(Oc2cc(F)ccc2N)c1
InChIInChI=1S/C13H12FNO3S/c1-19(16,17)11-4-2-3-10(8-11)18-13-7-9(14)5-6-12(13)15/h2-8H,15H2,1H3
InChIKeyJNQVNRVOWHGWIU-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

5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 63675113
1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807090
4-fluoro-2-(3-methylphenoxy)aniline
CID 62377841
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
2-(3-chlorophenoxy)-4-fluoroaniline
CID 62378026
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
[2-(3-methylsulfonylphenoxy)phenyl]methanamine
CID 43806812
1-[2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807088
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992
2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
CID 115499811

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-methylsulfonylphenoxy)aniline?
The IUPAC name of 4-fluoro-2-(3-methylsulfonylphenoxy)aniline (CID 62375952) is 4-fluoro-2-(3-methylsulfonylphenoxy)aniline.
What is the SMILES notation for 4-fluoro-2-(3-methylsulfonylphenoxy)aniline?
The canonical SMILES for 4-fluoro-2-(3-methylsulfonylphenoxy)aniline is CS(=O)(=O)c1cccc(Oc2cc(F)ccc2N)c1.
What is the InChIKey of 4-fluoro-2-(3-methylsulfonylphenoxy)aniline?
The InChIKey is JNQVNRVOWHGWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-19(16,17)11-4-2-3-10(8-11)18-13-7-9(14)5-6-12(13)15/h2-8H,15H2,1H3.
What are the key properties of 4-fluoro-2-(3-methylsulfonylphenoxy)aniline?
4-fluoro-2-(3-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 4-fluoro-2-(3-methylsulfonylphenoxy)aniline is sourced from PubChem (CID 62375952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).