2-methoxy-5-(methylsulfonylmethyl)aniline

C9H13NO3S — CID 59441749

IUPAC2-methoxy-5-(methylsulfonylmethyl)aniline
SMILESCOc1ccc(CS(C)(=O)=O)cc1N
InChIInChI=1S/C9H13NO3S/c1-13-9-4-3-7(5-8(9)10)6-14(2,11)12/h3-5H,6,10H2,1-2H3
InChIKeyIRKPJECEZMJZCT-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.82
Rot. Bonds3

About 2-methoxy-5-(methylsulfonylmethyl)aniline

2-methoxy-5-(methylsulfonylmethyl)aniline (PubChem CID 59441749) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-methoxy-5-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(methylsulfonylmethyl)aniline
PubChem CID59441749
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-methoxy-5-(methylsulfonylmethyl)aniline
SMILESCOc1ccc(CS(C)(=O)=O)cc1N
InChIInChI=1S/C9H13NO3S/c1-13-9-4-3-7(5-8(9)10)6-14(2,11)12/h3-5H,6,10H2,1-2H3
InChIKeyIRKPJECEZMJZCT-UHFFFAOYSA-N
XLogP0.82
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.82
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-5-(methylsulfonylmethyl)aniline?
The IUPAC name of 2-methoxy-5-(methylsulfonylmethyl)aniline (CID 59441749) is 2-methoxy-5-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 2-methoxy-5-(methylsulfonylmethyl)aniline?
The canonical SMILES for 2-methoxy-5-(methylsulfonylmethyl)aniline is COc1ccc(CS(C)(=O)=O)cc1N.
What is the InChIKey of 2-methoxy-5-(methylsulfonylmethyl)aniline?
The InChIKey is IRKPJECEZMJZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-13-9-4-3-7(5-8(9)10)6-14(2,11)12/h3-5H,6,10H2,1-2H3.
What are the key properties of 2-methoxy-5-(methylsulfonylmethyl)aniline?
2-methoxy-5-(methylsulfonylmethyl)aniline has a molecular weight of 215.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 59441749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).