3-methyl-4-methylsulfonylaniline

C8H11NO2S — CID 825918

IUPAC3-methyl-4-methylsulfonylaniline
SMILESCc1cc(N)ccc1S(C)(=O)=O
InChIInChI=1S/C8H11NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,9H2,1-2H3
InChIKeyXJSGKXZRGAIREF-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.98
Rot. Bonds1

About 3-methyl-4-methylsulfonylaniline

3-methyl-4-methylsulfonylaniline (PubChem CID 825918) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-methyl-4-methylsulfonylaniline.

Molecular Properties

Compound Name3-methyl-4-methylsulfonylaniline
PubChem CID825918
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-methyl-4-methylsulfonylaniline
SMILESCc1cc(N)ccc1S(C)(=O)=O
InChIInChI=1S/C8H11NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,9H2,1-2H3
InChIKeyXJSGKXZRGAIREF-UHFFFAOYSA-N
XLogP0.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-methylsulfonylaniline?
The IUPAC name of 3-methyl-4-methylsulfonylaniline (CID 825918) is 3-methyl-4-methylsulfonylaniline.
What is the SMILES notation for 3-methyl-4-methylsulfonylaniline?
The canonical SMILES for 3-methyl-4-methylsulfonylaniline is Cc1cc(N)ccc1S(C)(=O)=O.
What is the InChIKey of 3-methyl-4-methylsulfonylaniline?
The InChIKey is XJSGKXZRGAIREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,9H2,1-2H3.
What are the key properties of 3-methyl-4-methylsulfonylaniline?
3-methyl-4-methylsulfonylaniline has a molecular weight of 185.25 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfonylaniline is sourced from PubChem (CID 825918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).