3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid

C9H19NO6S — CID 58570149

IUPAC3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid
SMILESCC(=O)NCCOCCOCCCS(=O)(=O)O
InChIInChI=1S/C9H19NO6S/c1-9(11)10-3-5-16-7-6-15-4-2-8-17(12,13)14/h2-8H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyPEGZOCAKHMZLOT-UHFFFAOYSA-N
MW269.32 g/mol
LogP-0.57
Rot. Bonds10

About 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid

3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid (PubChem CID 58570149) has the molecular formula C9H19NO6S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid
PubChem CID58570149
Molecular FormulaC9H19NO6S
Molecular Weight269.32 g/mol
Exact Mass269.09
IUPAC Name3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid
SMILESCC(=O)NCCOCCOCCCS(=O)(=O)O
InChIInChI=1S/C9H19NO6S/c1-9(11)10-3-5-16-7-6-15-4-2-8-17(12,13)14/h2-8H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyPEGZOCAKHMZLOT-UHFFFAOYSA-N
XLogP-0.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid (CID 58570149) is 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid is CC(=O)NCCOCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid?
The InChIKey is PEGZOCAKHMZLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO6S/c1-9(11)10-3-5-16-7-6-15-4-2-8-17(12,13)14/h2-8H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid?
3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid has a molecular weight of 269.32 g/mol, XLogP of -0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetamidoethoxy)ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58570149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).