sodium 3-(trihydroxymethylamino)propane-1-sulfonate

C4H10NNaO6S — CID 175125049

IUPACsodium 3-(trihydroxymethylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNC(O)(O)O.[Na+]
InChIInChI=1S/C4H11NO6S.Na/c6-4(7,8)5-2-1-3-12(9,10)11;/h5-8H,1-3H2,(H,9,10,11);/q;+1/p-1
InChIKeyARWKIIFHZOWFDB-UHFFFAOYSA-M
MW223.18 g/mol
LogP-5.90
Rot. Bonds5

About sodium 3-(trihydroxymethylamino)propane-1-sulfonate

sodium 3-(trihydroxymethylamino)propane-1-sulfonate (PubChem CID 175125049) has the molecular formula C4H10NNaO6S and a molecular weight of 223.18 g/mol. Its IUPAC name is sodium 3-(trihydroxymethylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(trihydroxymethylamino)propane-1-sulfonate
PubChem CID175125049
Molecular FormulaC4H10NNaO6S
Molecular Weight223.18 g/mol
Exact Mass223.01
IUPAC Namesodium 3-(trihydroxymethylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNC(O)(O)O.[Na+]
InChIInChI=1S/C4H11NO6S.Na/c6-4(7,8)5-2-1-3-12(9,10)11;/h5-8H,1-3H2,(H,9,10,11);/q;+1/p-1
InChIKeyARWKIIFHZOWFDB-UHFFFAOYSA-M
XLogP-5.90
TPSA129.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 5-5.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 sodium 3-(trihydroxymethylamino)propane-1-sulfonate?
The IUPAC name of sodium 3-(trihydroxymethylamino)propane-1-sulfonate (CID 175125049) is sodium 3-(trihydroxymethylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(trihydroxymethylamino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(trihydroxymethylamino)propane-1-sulfonate is O=S(=O)([O-])CCCNC(O)(O)O.[Na+].
What is the InChIKey of sodium 3-(trihydroxymethylamino)propane-1-sulfonate?
The InChIKey is ARWKIIFHZOWFDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11NO6S.Na/c6-4(7,8)5-2-1-3-12(9,10)11;/h5-8H,1-3H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-(trihydroxymethylamino)propane-1-sulfonate?
sodium 3-(trihydroxymethylamino)propane-1-sulfonate has a molecular weight of 223.18 g/mol, XLogP of -5.90, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(trihydroxymethylamino)propane-1-sulfonate is sourced from PubChem (CID 175125049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).