3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline

C13H11F2NO3S — CID 61015522

IUPAC3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1ccc(Oc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C13H11F2NO3S/c1-20(17,18)10-4-2-9(3-5-10)19-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3
InChIKeyYDDWVSRHTGWSSK-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.74
Rot. Bonds3

About 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline

3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline (PubChem CID 61015522) has the molecular formula C13H11F2NO3S and a molecular weight of 299.30 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline
PubChem CID61015522
Molecular FormulaC13H11F2NO3S
Molecular Weight299.30 g/mol
Exact Mass299.04
IUPAC Name3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1ccc(Oc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C13H11F2NO3S/c1-20(17,18)10-4-2-9(3-5-10)19-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3
InChIKeyYDDWVSRHTGWSSK-UHFFFAOYSA-N
XLogP2.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline?
The IUPAC name of 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline (CID 61015522) is 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline.
What is the SMILES notation for 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline?
The canonical SMILES for 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline is CS(=O)(=O)c1ccc(Oc2c(F)cc(N)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline?
The InChIKey is YDDWVSRHTGWSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3S/c1-20(17,18)10-4-2-9(3-5-10)19-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3.
What are the key properties of 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline?
3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline has a molecular weight of 299.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-methylsulfonylphenoxy)aniline is sourced from PubChem (CID 61015522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).