2-methoxy-4-methylsulfonylaniline

C8H11NO3S — CID 22316785

IUPAC2-methoxy-4-methylsulfonylaniline
SMILESCOc1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C8H11NO3S/c1-12-8-5-6(13(2,10)11)3-4-7(8)9/h3-5H,9H2,1-2H3
InChIKeyFBZRMLLLOMNOLJ-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.68
Rot. Bonds2

About 2-methoxy-4-methylsulfonylaniline

2-methoxy-4-methylsulfonylaniline (PubChem CID 22316785) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-methoxy-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-methoxy-4-methylsulfonylaniline
PubChem CID22316785
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-methoxy-4-methylsulfonylaniline
SMILESCOc1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C8H11NO3S/c1-12-8-5-6(13(2,10)11)3-4-7(8)9/h3-5H,9H2,1-2H3
InChIKeyFBZRMLLLOMNOLJ-UHFFFAOYSA-N
XLogP0.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.68
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 2-methoxy-4-methylsulfonylaniline?
The IUPAC name of 2-methoxy-4-methylsulfonylaniline (CID 22316785) is 2-methoxy-4-methylsulfonylaniline.
What is the SMILES notation for 2-methoxy-4-methylsulfonylaniline?
The canonical SMILES for 2-methoxy-4-methylsulfonylaniline is COc1cc(S(C)(=O)=O)ccc1N.
What is the InChIKey of 2-methoxy-4-methylsulfonylaniline?
The InChIKey is FBZRMLLLOMNOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-12-8-5-6(13(2,10)11)3-4-7(8)9/h3-5H,9H2,1-2H3.
What are the key properties of 2-methoxy-4-methylsulfonylaniline?
2-methoxy-4-methylsulfonylaniline has a molecular weight of 201.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylsulfonylaniline is sourced from PubChem (CID 22316785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).