sodium;3-aminopropane-1-sulfonic acid;hydrate

C3H11NNaO4S+ — CID 25163030

IUPACsodium;3-aminopropane-1-sulfonic acid;hydrate
SMILESNCCCS(=O)(=O)O.O.[Na+]
InChIInChI=1S/C3H9NO3S.Na.H2O/c4-2-1-3-8(5,6)7;;/h1-4H2,(H,5,6,7);;1H2/q;+1;
InChIKeyXMGAYSFRNDVINT-UHFFFAOYSA-N
MW180.18 g/mol
LogP-4.60
Rot. Bonds3

About sodium;3-aminopropane-1-sulfonic acid;hydrate

sodium;3-aminopropane-1-sulfonic acid;hydrate (PubChem CID 25163030) has the molecular formula C3H11NNaO4S+ and a molecular weight of 180.18 g/mol. Its IUPAC name is sodium;3-aminopropane-1-sulfonic acid;hydrate.

Molecular Properties

Compound Namesodium;3-aminopropane-1-sulfonic acid;hydrate
PubChem CID25163030
Molecular FormulaC3H11NNaO4S+
Molecular Weight180.18 g/mol
Exact Mass180.03
IUPAC Namesodium;3-aminopropane-1-sulfonic acid;hydrate
SMILESNCCCS(=O)(=O)O.O.[Na+]
InChIInChI=1S/C3H9NO3S.Na.H2O/c4-2-1-3-8(5,6)7;;/h1-4H2,(H,5,6,7);;1H2/q;+1;
InChIKeyXMGAYSFRNDVINT-UHFFFAOYSA-N
XLogP-4.60
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-4.60
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
Tramiprosate Sodium
CID 23663660
Homohypotaurine
CID 193060
3-Azaniumylpropane-1-sulfonate
CID 6991996
2-Amino-1-propanesulfonic acid
CID 110955
3-Aminopropane-1-sulfonate
CID 3578030
2-(~15~N)Aminoethane-1-sulfonic acid
CID 12359084
Taurine Hydrochloride
CID 22174439
4-Aminobutanesulfonic acid
CID 3014806
L-Homocysteine sulfonic acid
CID 21252279
Sodium 3-aminopropane-1-sulfonic acid
CID 53429901

Frequently Asked Questions

What is the IUPAC name of sodium;3-aminopropane-1-sulfonic acid;hydrate?
The IUPAC name of sodium;3-aminopropane-1-sulfonic acid;hydrate (CID 25163030) is sodium;3-aminopropane-1-sulfonic acid;hydrate.
What is the SMILES notation for sodium;3-aminopropane-1-sulfonic acid;hydrate?
The canonical SMILES for sodium;3-aminopropane-1-sulfonic acid;hydrate is NCCCS(=O)(=O)O.O.[Na+].
What is the InChIKey of sodium;3-aminopropane-1-sulfonic acid;hydrate?
The InChIKey is XMGAYSFRNDVINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S.Na.H2O/c4-2-1-3-8(5,6)7;;/h1-4H2,(H,5,6,7);;1H2/q;+1;.
What are the key properties of sodium;3-aminopropane-1-sulfonic acid;hydrate?
sodium;3-aminopropane-1-sulfonic acid;hydrate has a molecular weight of 180.18 g/mol, XLogP of -4.60, 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;hydrate is sourced from PubChem (CID 25163030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).