sodium 3-aminopropane-1-sulfonate

C3H8NNaO3S — CID 23663660

IUPACsodium 3-aminopropane-1-sulfonate
SMILESNCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H9NO3S.Na/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyKMGJRCNLDZGSFX-UHFFFAOYSA-M
MW161.16 g/mol
LogP-4.12
Rot. Bonds3

About sodium 3-aminopropane-1-sulfonate

sodium 3-aminopropane-1-sulfonate (PubChem CID 23663660) has the molecular formula C3H8NNaO3S and a molecular weight of 161.16 g/mol. Its IUPAC name is sodium 3-aminopropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-aminopropane-1-sulfonate
PubChem CID23663660
Molecular FormulaC3H8NNaO3S
Molecular Weight161.16 g/mol
Exact Mass161.01
IUPAC Namesodium 3-aminopropane-1-sulfonate
SMILESNCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H9NO3S.Na/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyKMGJRCNLDZGSFX-UHFFFAOYSA-M
XLogP-4.12
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-4.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium 3-aminopropane-1-sulfonate?
The IUPAC name of sodium 3-aminopropane-1-sulfonate (CID 23663660) is sodium 3-aminopropane-1-sulfonate.
What is the SMILES notation for sodium 3-aminopropane-1-sulfonate?
The canonical SMILES for sodium 3-aminopropane-1-sulfonate is NCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-aminopropane-1-sulfonate?
The InChIKey is KMGJRCNLDZGSFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9NO3S.Na/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 3-aminopropane-1-sulfonate?
sodium 3-aminopropane-1-sulfonate has a molecular weight of 161.16 g/mol, XLogP of -4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-aminopropane-1-sulfonate is sourced from PubChem (CID 23663660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).