sodium 3,3,3-trihydroxypropane-1-sulfonate

C3H7NaO6S — CID 175125051

IUPACsodium 3,3,3-trihydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CCC(O)(O)O.[Na+]
InChIInChI=1S/C3H8O6S.Na/c4-3(5,6)1-2-10(7,8)9;/h4-6H,1-2H2,(H,7,8,9);/q;+1/p-1
InChIKeyXFDRFNNTVCHILG-UHFFFAOYSA-M
MW194.14 g/mol
LogP-5.44
Rot. Bonds3

About sodium 3,3,3-trihydroxypropane-1-sulfonate

sodium 3,3,3-trihydroxypropane-1-sulfonate (PubChem CID 175125051) has the molecular formula C3H7NaO6S and a molecular weight of 194.14 g/mol. Its IUPAC name is sodium 3,3,3-trihydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3,3,3-trihydroxypropane-1-sulfonate
PubChem CID175125051
Molecular FormulaC3H7NaO6S
Molecular Weight194.14 g/mol
Exact Mass193.99
IUPAC Namesodium 3,3,3-trihydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CCC(O)(O)O.[Na+]
InChIInChI=1S/C3H8O6S.Na/c4-3(5,6)1-2-10(7,8)9;/h4-6H,1-2H2,(H,7,8,9);/q;+1/p-1
InChIKeyXFDRFNNTVCHILG-UHFFFAOYSA-M
XLogP-5.44
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-5.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 3,3,3-trihydroxypropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3,3,3-trihydroxypropane-1-sulfonate?
The IUPAC name of sodium 3,3,3-trihydroxypropane-1-sulfonate (CID 175125051) is sodium 3,3,3-trihydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3,3,3-trihydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3,3,3-trihydroxypropane-1-sulfonate is O=S(=O)([O-])CCC(O)(O)O.[Na+].
What is the InChIKey of sodium 3,3,3-trihydroxypropane-1-sulfonate?
The InChIKey is XFDRFNNTVCHILG-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O6S.Na/c4-3(5,6)1-2-10(7,8)9;/h4-6H,1-2H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 3,3,3-trihydroxypropane-1-sulfonate?
sodium 3,3,3-trihydroxypropane-1-sulfonate has a molecular weight of 194.14 g/mol, XLogP of -5.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3,3-trihydroxypropane-1-sulfonate is sourced from PubChem (CID 175125051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).