2-ethoxy-4-methylsulfonylaniline

C9H13NO3S — CID 63670738

IUPAC2-ethoxy-4-methylsulfonylaniline
SMILESCCOc1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C9H13NO3S/c1-3-13-9-6-7(14(2,11)12)4-5-8(9)10/h4-6H,3,10H2,1-2H3
InChIKeyQNCNXWQZWDDPSH-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.07
Rot. Bonds3

About 2-ethoxy-4-methylsulfonylaniline

2-ethoxy-4-methylsulfonylaniline (PubChem CID 63670738) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-ethoxy-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-ethoxy-4-methylsulfonylaniline
PubChem CID63670738
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-ethoxy-4-methylsulfonylaniline
SMILESCCOc1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C9H13NO3S/c1-3-13-9-6-7(14(2,11)12)4-5-8(9)10/h4-6H,3,10H2,1-2H3
InChIKeyQNCNXWQZWDDPSH-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
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-ethoxy-4-methylsulfonylaniline?
The IUPAC name of 2-ethoxy-4-methylsulfonylaniline (CID 63670738) is 2-ethoxy-4-methylsulfonylaniline.
What is the SMILES notation for 2-ethoxy-4-methylsulfonylaniline?
The canonical SMILES for 2-ethoxy-4-methylsulfonylaniline is CCOc1cc(S(C)(=O)=O)ccc1N.
What is the InChIKey of 2-ethoxy-4-methylsulfonylaniline?
The InChIKey is QNCNXWQZWDDPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-3-13-9-6-7(14(2,11)12)4-5-8(9)10/h4-6H,3,10H2,1-2H3.
What are the key properties of 2-ethoxy-4-methylsulfonylaniline?
2-ethoxy-4-methylsulfonylaniline has a molecular weight of 215.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-methylsulfonylaniline is sourced from PubChem (CID 63670738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).