3-(2-ethoxyethylamino)propane-1-sulfonic acid

C7H17NO4S — CID 42627258

IUPAC3-(2-ethoxyethylamino)propane-1-sulfonic acid
SMILESCCOCCNCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-2-12-6-5-8-4-3-7-13(9,10)11/h8H,2-7H2,1H3,(H,9,10,11)
InChIKeyYZXKSWOZZOZURZ-UHFFFAOYSA-N
MW211.28 g/mol
LogP-0.11
Rot. Bonds8

About 3-(2-ethoxyethylamino)propane-1-sulfonic acid

3-(2-ethoxyethylamino)propane-1-sulfonic acid (PubChem CID 42627258) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-(2-ethoxyethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-ethoxyethylamino)propane-1-sulfonic acid
PubChem CID42627258
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name3-(2-ethoxyethylamino)propane-1-sulfonic acid
SMILESCCOCCNCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-2-12-6-5-8-4-3-7-13(9,10)11/h8H,2-7H2,1H3,(H,9,10,11)
InChIKeyYZXKSWOZZOZURZ-UHFFFAOYSA-N
XLogP-0.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxyethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-ethoxyethylamino)propane-1-sulfonic acid (CID 42627258) is 3-(2-ethoxyethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-ethoxyethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-ethoxyethylamino)propane-1-sulfonic acid is CCOCCNCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-ethoxyethylamino)propane-1-sulfonic acid?
The InChIKey is YZXKSWOZZOZURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S/c1-2-12-6-5-8-4-3-7-13(9,10)11/h8H,2-7H2,1H3,(H,9,10,11).
What are the key properties of 3-(2-ethoxyethylamino)propane-1-sulfonic acid?
3-(2-ethoxyethylamino)propane-1-sulfonic acid has a molecular weight of 211.28 g/mol, XLogP of -0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 42627258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).