4-(3-methylsulfonylphenoxy)aniline

C13H13NO3S — CID 43806851

IUPAC4-(3-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1cccc(Oc2ccc(N)cc2)c1
InChIInChI=1S/C13H13NO3S/c1-18(15,16)13-4-2-3-12(9-13)17-11-7-5-10(14)6-8-11/h2-9H,14H2,1H3
InChIKeyKJADUWAWYMPMEK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.46
Rot. Bonds3

About 4-(3-methylsulfonylphenoxy)aniline

4-(3-methylsulfonylphenoxy)aniline (PubChem CID 43806851) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenoxy)aniline.

Molecular Properties

Compound Name4-(3-methylsulfonylphenoxy)aniline
PubChem CID43806851
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-(3-methylsulfonylphenoxy)aniline
SMILESCS(=O)(=O)c1cccc(Oc2ccc(N)cc2)c1
InChIInChI=1S/C13H13NO3S/c1-18(15,16)13-4-2-3-12(9-13)17-11-7-5-10(14)6-8-11/h2-9H,14H2,1H3
InChIKeyKJADUWAWYMPMEK-UHFFFAOYSA-N
XLogP2.46
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenoxy)aniline?
The IUPAC name of 4-(3-methylsulfonylphenoxy)aniline (CID 43806851) is 4-(3-methylsulfonylphenoxy)aniline.
What is the SMILES notation for 4-(3-methylsulfonylphenoxy)aniline?
The canonical SMILES for 4-(3-methylsulfonylphenoxy)aniline is CS(=O)(=O)c1cccc(Oc2ccc(N)cc2)c1.
What is the InChIKey of 4-(3-methylsulfonylphenoxy)aniline?
The InChIKey is KJADUWAWYMPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-18(15,16)13-4-2-3-12(9-13)17-11-7-5-10(14)6-8-11/h2-9H,14H2,1H3.
What are the key properties of 4-(3-methylsulfonylphenoxy)aniline?
4-(3-methylsulfonylphenoxy)aniline has a molecular weight of 263.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenoxy)aniline is sourced from PubChem (CID 43806851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).