sodium 1-hydroxy-3-sulfopropane-1-sulfonate

C3H7NaO7S2 — CID 23692434

IUPACsodium 1-hydroxy-3-sulfopropane-1-sulfonate
SMILESO=S(=O)(O)CCC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O7S2.Na/c4-3(12(8,9)10)1-2-11(5,6)7;/h3-4H,1-2H2,(H,5,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyFFCDCCUBZNUIAX-UHFFFAOYSA-M
MW242.21 g/mol
LogP-4.87
Rot. Bonds4

About sodium 1-hydroxy-3-sulfopropane-1-sulfonate

sodium 1-hydroxy-3-sulfopropane-1-sulfonate (PubChem CID 23692434) has the molecular formula C3H7NaO7S2 and a molecular weight of 242.21 g/mol. Its IUPAC name is sodium 1-hydroxy-3-sulfopropane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-3-sulfopropane-1-sulfonate
PubChem CID23692434
Molecular FormulaC3H7NaO7S2
Molecular Weight242.21 g/mol
Exact Mass241.95
IUPAC Namesodium 1-hydroxy-3-sulfopropane-1-sulfonate
SMILESO=S(=O)(O)CCC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O7S2.Na/c4-3(12(8,9)10)1-2-11(5,6)7;/h3-4H,1-2H2,(H,5,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyFFCDCCUBZNUIAX-UHFFFAOYSA-M
XLogP-4.87
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 5-4.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-3-sulfopropane-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-3-sulfopropane-1-sulfonate (CID 23692434) is sodium 1-hydroxy-3-sulfopropane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-3-sulfopropane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-3-sulfopropane-1-sulfonate is O=S(=O)(O)CCC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-3-sulfopropane-1-sulfonate?
The InChIKey is FFCDCCUBZNUIAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O7S2.Na/c4-3(12(8,9)10)1-2-11(5,6)7;/h3-4H,1-2H2,(H,5,6,7)(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-3-sulfopropane-1-sulfonate?
sodium 1-hydroxy-3-sulfopropane-1-sulfonate has a molecular weight of 242.21 g/mol, XLogP of -4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-3-sulfopropane-1-sulfonate is sourced from PubChem (CID 23692434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).