3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid

C11H17NO4S — CID 54523732

IUPAC3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid
SMILESCCN(CCCS(=O)(=O)O)c1ccccc1O
InChIInChI=1S/C11H17NO4S/c1-2-12(8-5-9-17(14,15)16)10-6-3-4-7-11(10)13/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,14,15,16)
InChIKeyYRQOYBUTMAVHDJ-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.50
Rot. Bonds6

About 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid

3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid (PubChem CID 54523732) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid
PubChem CID54523732
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid
SMILESCCN(CCCS(=O)(=O)O)c1ccccc1O
InChIInChI=1S/C11H17NO4S/c1-2-12(8-5-9-17(14,15)16)10-6-3-4-7-11(10)13/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,14,15,16)
InChIKeyYRQOYBUTMAVHDJ-UHFFFAOYSA-N
XLogP1.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid (CID 54523732) is 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid is CCN(CCCS(=O)(=O)O)c1ccccc1O.
What is the InChIKey of 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid?
The InChIKey is YRQOYBUTMAVHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-2-12(8-5-9-17(14,15)16)10-6-3-4-7-11(10)13/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,14,15,16).
What are the key properties of 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid?
3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid has a molecular weight of 259.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2-hydroxyanilino)propane-1-sulfonic acid is sourced from PubChem (CID 54523732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).