5-chloro-2-(3-methylsulfonylphenoxy)aniline

C13H12ClNO3S — CID 43806849

IUPAC5-chloro-2-(3-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2N)c1
InChIInChI=1S/C13H12ClNO3S/c1-19(16,17)11-4-2-3-10(8-11)18-13-6-5-9(14)7-12(13)15/h2-8H,15H2,1H3
InChIKeyFTOVKZSSEFKPGV-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.12
Rot. Bonds3

About 5-chloro-2-(3-methylsulfonylphenoxy)aniline

5-chloro-2-(3-methylsulfonylphenoxy)aniline (PubChem CID 43806849) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 5-chloro-2-(3-methylsulfonylphenoxy)aniline.

Molecular Properties

Compound Name5-chloro-2-(3-methylsulfonylphenoxy)aniline
PubChem CID43806849
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name5-chloro-2-(3-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2N)c1
InChIInChI=1S/C13H12ClNO3S/c1-19(16,17)11-4-2-3-10(8-11)18-13-6-5-9(14)7-12(13)15/h2-8H,15H2,1H3
InChIKeyFTOVKZSSEFKPGV-UHFFFAOYSA-N
XLogP3.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.12
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 5-chloro-2-(3-methylsulfonylphenoxy)aniline?
The IUPAC name of 5-chloro-2-(3-methylsulfonylphenoxy)aniline (CID 43806849) is 5-chloro-2-(3-methylsulfonylphenoxy)aniline.
What is the SMILES notation for 5-chloro-2-(3-methylsulfonylphenoxy)aniline?
The canonical SMILES for 5-chloro-2-(3-methylsulfonylphenoxy)aniline is CS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2N)c1.
What is the InChIKey of 5-chloro-2-(3-methylsulfonylphenoxy)aniline?
The InChIKey is FTOVKZSSEFKPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-19(16,17)11-4-2-3-10(8-11)18-13-6-5-9(14)7-12(13)15/h2-8H,15H2,1H3.
What are the key properties of 5-chloro-2-(3-methylsulfonylphenoxy)aniline?
5-chloro-2-(3-methylsulfonylphenoxy)aniline has a molecular weight of 297.76 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylsulfonylphenoxy)aniline is sourced from PubChem (CID 43806849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).