2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid

C10H13NO4S — CID 139292176

IUPAC2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid
SMILESCc1cccc(C)c1NC(=O)CS(=O)(=O)O
InChIInChI=1S/C10H13NO4S/c1-7-4-3-5-8(2)10(7)11-9(12)6-16(13,14)15/h3-5H,6H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyZNKNVJGSYJFDHT-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.13
Rot. Bonds3

About 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid

2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid (PubChem CID 139292176) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid
PubChem CID139292176
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid
SMILESCc1cccc(C)c1NC(=O)CS(=O)(=O)O
InChIInChI=1S/C10H13NO4S/c1-7-4-3-5-8(2)10(7)11-9(12)6-16(13,14)15/h3-5H,6H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyZNKNVJGSYJFDHT-UHFFFAOYSA-N
XLogP1.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid (CID 139292176) is 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid is Cc1cccc(C)c1NC(=O)CS(=O)(=O)O.
What is the InChIKey of 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid?
The InChIKey is ZNKNVJGSYJFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7-4-3-5-8(2)10(7)11-9(12)6-16(13,14)15/h3-5H,6H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid?
2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-2-oxoethanesulfonic acid is sourced from PubChem (CID 139292176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).