sodium 3-aminopropane-1-sulfonic acid

C3H9NNaO3S+ — CID 53429901

IUPACsodium 3-aminopropane-1-sulfonic acid
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
InChIKeyKMGJRCNLDZGSFX-UHFFFAOYSA-N
MW162.17 g/mol
LogP-3.77
Rot. Bonds3

About sodium 3-aminopropane-1-sulfonic acid

sodium 3-aminopropane-1-sulfonic acid (PubChem CID 53429901) has the molecular formula C3H9NNaO3S+ and a molecular weight of 162.17 g/mol. Its IUPAC name is sodium 3-aminopropane-1-sulfonic acid.

Molecular Properties

Compound Namesodium 3-aminopropane-1-sulfonic acid
PubChem CID53429901
Molecular FormulaC3H9NNaO3S+
Molecular Weight162.17 g/mol
Exact Mass162.02
IUPAC Namesodium 3-aminopropane-1-sulfonic acid
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
InChIKeyKMGJRCNLDZGSFX-UHFFFAOYSA-N
XLogP-3.77
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-3.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Taurine
CID 1123
Tramiprosate
CID 1646
Hypotaurine
CID 107812
Sodium Taurate
CID 23666486
Tramiprosate Sodium
CID 23663660
Homohypotaurine
CID 193060
3-Azaniumylpropane-1-sulfonate
CID 6991996
2-Amino-1-propanesulfonic acid
CID 110955
5-Aminopentanesulfonic acid
CID 169850
Sodium;3-aminopropane-1-sulfonic acid;hydrate
CID 25163030
3-Aminopropane-1-sulfonate
CID 3578030
2-(~15~N)Aminoethane-1-sulfonic acid
CID 12359084

Frequently Asked Questions

What is the IUPAC name of sodium 3-aminopropane-1-sulfonic acid?
The IUPAC name of sodium 3-aminopropane-1-sulfonic acid (CID 53429901) is sodium 3-aminopropane-1-sulfonic acid.
What is the SMILES notation for sodium 3-aminopropane-1-sulfonic acid?
The canonical SMILES for sodium 3-aminopropane-1-sulfonic acid is NCCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-aminopropane-1-sulfonic acid?
The InChIKey is KMGJRCNLDZGSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S.Na/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1.
What are the key properties of sodium 3-aminopropane-1-sulfonic acid?
sodium 3-aminopropane-1-sulfonic acid has a molecular weight of 162.17 g/mol, XLogP of -3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-aminopropane-1-sulfonic acid is sourced from PubChem (CID 53429901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).