Azanium 3-hydroxy-3-propoxypropane-1-sulfonate

C₆H₁₇NO₅S — CID 141430507

About Azanium 3-hydroxy-3-propoxypropane-1-sulfonate

Azanium 3-hydroxy-3-propoxypropane-1-sulfonate (PubChem CID 141430507) has the molecular formula C₆H₁₇NO₅S and a molecular weight of 215.27 g/mol. Its IUPAC name is azanium 3-hydroxy-3-propoxypropane-1-sulfonate.

Molecular Properties

• Compound Name: Azanium 3-hydroxy-3-propoxypropane-1-sulfonate
• PubChem CID: 141430507
• Molecular Formula: C₆H₁₇NO₅S
• Molecular Weight: 215.27 g/mol
• Exact Mass: 215.08
• IUPAC Name: azanium 3-hydroxy-3-propoxypropane-1-sulfonate
• SMILES: CCCOC(O)CCS(=O)(=O)[O-].[NH4+]
• InChI: InChI=1S/C6H14O5S.H3N/c1-2-4-11-6(7)3-5-12(8,9)10;/h6-7H,2-5H2,1H3,(H,8,9,10);1H3
• InChIKey: XJNQDTKYGOIMCT-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	215.27
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Azanium 3-hydroxy-3-propoxypropane-1-sulfonate?

The IUPAC name of Azanium 3-hydroxy-3-propoxypropane-1-sulfonate (CID 141430507) is azanium 3-hydroxy-3-propoxypropane-1-sulfonate.

What is the SMILES notation for Azanium 3-hydroxy-3-propoxypropane-1-sulfonate?

The canonical SMILES for Azanium 3-hydroxy-3-propoxypropane-1-sulfonate is CCCOC(O)CCS(=O)(=O)[O-].[NH4+].

What is the InChIKey of Azanium 3-hydroxy-3-propoxypropane-1-sulfonate?

The InChIKey is XJNQDTKYGOIMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S.H3N/c1-2-4-11-6(7)3-5-12(8,9)10;/h6-7H,2-5H2,1H3,(H,8,9,10);1H3.

What are the key properties of Azanium 3-hydroxy-3-propoxypropane-1-sulfonate?

Azanium 3-hydroxy-3-propoxypropane-1-sulfonate has a molecular weight of 215.27 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Azanium 3-hydroxy-3-propoxypropane-1-sulfonate is sourced from PubChem (CID 141430507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141430507 — identifiers, structure, computed properties (public domain)

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