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

C6H15NO5S — CID 138607205

IUPAC3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid
SMILESCNCC(O)OCCCS(=O)(=O)O
InChIInChI=1S/C6H15NO5S/c1-7-5-6(8)12-3-2-4-13(9,10)11/h6-8H,2-5H2,1H3,(H,9,10,11)
InChIKeyNAPGJWBBCFFRFL-UHFFFAOYSA-N
MW213.25 g/mol
LogP-1.18
Rot. Bonds7

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

3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid (PubChem CID 138607205) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid
PubChem CID138607205
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Name3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid
SMILESCNCC(O)OCCCS(=O)(=O)O
InChIInChI=1S/C6H15NO5S/c1-7-5-6(8)12-3-2-4-13(9,10)11/h6-8H,2-5H2,1H3,(H,9,10,11)
InChIKeyNAPGJWBBCFFRFL-UHFFFAOYSA-N
XLogP-1.18
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid (CID 138607205) is 3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid is CNCC(O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid?
The InChIKey is NAPGJWBBCFFRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5S/c1-7-5-6(8)12-3-2-4-13(9,10)11/h6-8H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid?
3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid has a molecular weight of 213.25 g/mol, XLogP of -1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-(methylamino)ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 138607205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).