2-ethylindole-2-sulfonic acid

C10H11NO3S — CID 21488375

IUPAC2-ethylindole-2-sulfonic acid
SMILESCCC1(S(=O)(=O)O)C=c2ccccc2=N1
InChIInChI=1S/C10H11NO3S/c1-2-10(15(12,13)14)7-8-5-3-4-6-9(8)11-10/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyHFQXJCLUOBJBMV-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.09
Rot. Bonds2

About 2-ethylindole-2-sulfonic acid

2-ethylindole-2-sulfonic acid (PubChem CID 21488375) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-ethylindole-2-sulfonic acid.

Molecular Properties

Compound Name2-ethylindole-2-sulfonic acid
PubChem CID21488375
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-ethylindole-2-sulfonic acid
SMILESCCC1(S(=O)(=O)O)C=c2ccccc2=N1
InChIInChI=1S/C10H11NO3S/c1-2-10(15(12,13)14)7-8-5-3-4-6-9(8)11-10/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyHFQXJCLUOBJBMV-UHFFFAOYSA-N
XLogP0.09
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylindole-2-sulfonic acid?
The IUPAC name of 2-ethylindole-2-sulfonic acid (CID 21488375) is 2-ethylindole-2-sulfonic acid.
What is the SMILES notation for 2-ethylindole-2-sulfonic acid?
The canonical SMILES for 2-ethylindole-2-sulfonic acid is CCC1(S(=O)(=O)O)C=c2ccccc2=N1.
What is the InChIKey of 2-ethylindole-2-sulfonic acid?
The InChIKey is HFQXJCLUOBJBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-2-10(15(12,13)14)7-8-5-3-4-6-9(8)11-10/h3-7H,2H2,1H3,(H,12,13,14).
What are the key properties of 2-ethylindole-2-sulfonic acid?
2-ethylindole-2-sulfonic acid has a molecular weight of 225.27 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylindole-2-sulfonic acid is sourced from PubChem (CID 21488375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).