2,3,3-trimethylindol-1-ium-5-sulfonate

C11H13NO3S — CID 58594405

IUPAC2,3,3-trimethylindol-1-ium-5-sulfonate
SMILESCC1=[NH+]c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C11H13NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h4-6H,1-3H3,(H,13,14,15)
InChIKeyHUFDYAIAEFHOKI-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.05
Rot. Bonds1

About 2,3,3-trimethylindol-1-ium-5-sulfonate

2,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 58594405) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2,3,3-trimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name2,3,3-trimethylindol-1-ium-5-sulfonate
PubChem CID58594405
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2,3,3-trimethylindol-1-ium-5-sulfonate
SMILESCC1=[NH+]c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C11H13NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h4-6H,1-3H3,(H,13,14,15)
InChIKeyHUFDYAIAEFHOKI-UHFFFAOYSA-N
XLogP0.05
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3,3-trimethylindol-1-ium-5-sulfonate 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 2,3,3-trimethylindol-1-ium-5-sulfonate?
The IUPAC name of 2,3,3-trimethylindol-1-ium-5-sulfonate (CID 58594405) is 2,3,3-trimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 2,3,3-trimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 2,3,3-trimethylindol-1-ium-5-sulfonate is CC1=[NH+]c2ccc(S(=O)(=O)[O-])cc2C1(C)C.
What is the InChIKey of 2,3,3-trimethylindol-1-ium-5-sulfonate?
The InChIKey is HUFDYAIAEFHOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h4-6H,1-3H3,(H,13,14,15).
What are the key properties of 2,3,3-trimethylindol-1-ium-5-sulfonate?
2,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 239.30 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 58594405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).