3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid

C11H16N2O5S — CID 5038991

IUPAC3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid
SMILESCCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1
InChIInChI=1S/C11H16N2O5S/c1-2-13(6-3-7-19(16,17)18)9-4-5-10(12-15)11(14)8-9/h4-5,8,14H,2-3,6-7H2,1H3,(H,16,17,18)
InChIKeyBQGXXEGJJMEZMZ-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.89
Rot. Bonds7

About 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid

3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid (PubChem CID 5038991) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid
PubChem CID5038991
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid
SMILESCCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1
InChIInChI=1S/C11H16N2O5S/c1-2-13(6-3-7-19(16,17)18)9-4-5-10(12-15)11(14)8-9/h4-5,8,14H,2-3,6-7H2,1H3,(H,16,17,18)
InChIKeyBQGXXEGJJMEZMZ-UHFFFAOYSA-N
XLogP1.89
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid (CID 5038991) is 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid is CCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1.
What is the InChIKey of 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid?
The InChIKey is BQGXXEGJJMEZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-2-13(6-3-7-19(16,17)18)9-4-5-10(12-15)11(14)8-9/h4-5,8,14H,2-3,6-7H2,1H3,(H,16,17,18).
What are the key properties of 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid?
3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid has a molecular weight of 288.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid is sourced from PubChem (CID 5038991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).