sodium 1,2-dihydroxypropane-1-sulfonate

C3H7NaO5S — CID 58868076

IUPACsodium 1,2-dihydroxypropane-1-sulfonate
SMILESCC(O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O5S.Na/c1-2(4)3(5)9(6,7)8;/h2-5H,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyGBAGGNVWWQDMEB-UHFFFAOYSA-M
MW178.14 g/mol
LogP-4.77
Rot. Bonds2

About sodium 1,2-dihydroxypropane-1-sulfonate

sodium 1,2-dihydroxypropane-1-sulfonate (PubChem CID 58868076) has the molecular formula C3H7NaO5S and a molecular weight of 178.14 g/mol. Its IUPAC name is sodium 1,2-dihydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,2-dihydroxypropane-1-sulfonate
PubChem CID58868076
Molecular FormulaC3H7NaO5S
Molecular Weight178.14 g/mol
Exact Mass177.99
IUPAC Namesodium 1,2-dihydroxypropane-1-sulfonate
SMILESCC(O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O5S.Na/c1-2(4)3(5)9(6,7)8;/h2-5H,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyGBAGGNVWWQDMEB-UHFFFAOYSA-M
XLogP-4.77
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-4.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 1,2-dihydroxypropane-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 1,2-dihydroxypropane-1-sulfonate?
The IUPAC name of sodium 1,2-dihydroxypropane-1-sulfonate (CID 58868076) is sodium 1,2-dihydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 1,2-dihydroxypropane-1-sulfonate?
The canonical SMILES for sodium 1,2-dihydroxypropane-1-sulfonate is CC(O)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,2-dihydroxypropane-1-sulfonate?
The InChIKey is GBAGGNVWWQDMEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O5S.Na/c1-2(4)3(5)9(6,7)8;/h2-5H,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 1,2-dihydroxypropane-1-sulfonate?
sodium 1,2-dihydroxypropane-1-sulfonate has a molecular weight of 178.14 g/mol, XLogP of -4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,2-dihydroxypropane-1-sulfonate is sourced from PubChem (CID 58868076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).