sodium 2,3-dihydroxypropane-1-sulfonate

C3H7NaO5S — CID 23715916

IUPACsodium 2,3-dihydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CO.[Na+]
InChIInChI=1S/C3H8O5S.Na/c4-1-3(5)2-9(6,7)8;/h3-5H,1-2H2,(H,6,7,8);/q;+1/p-1
InChIKeyUZMKOEWHQQPOBJ-UHFFFAOYSA-M
MW178.14 g/mol
LogP-5.11
Rot. Bonds3

About sodium 2,3-dihydroxypropane-1-sulfonate

sodium 2,3-dihydroxypropane-1-sulfonate (PubChem CID 23715916) has the molecular formula C3H7NaO5S and a molecular weight of 178.14 g/mol. Its IUPAC name is sodium 2,3-dihydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3-dihydroxypropane-1-sulfonate
PubChem CID23715916
Molecular FormulaC3H7NaO5S
Molecular Weight178.14 g/mol
Exact Mass177.99
IUPAC Namesodium 2,3-dihydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CO.[Na+]
InChIInChI=1S/C3H8O5S.Na/c4-1-3(5)2-9(6,7)8;/h3-5H,1-2H2,(H,6,7,8);/q;+1/p-1
InChIKeyUZMKOEWHQQPOBJ-UHFFFAOYSA-M
XLogP-5.11
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-5.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,3-dihydroxypropane-1-sulfonate?
The IUPAC name of sodium 2,3-dihydroxypropane-1-sulfonate (CID 23715916) is sodium 2,3-dihydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 2,3-dihydroxypropane-1-sulfonate?
The canonical SMILES for sodium 2,3-dihydroxypropane-1-sulfonate is O=S(=O)([O-])CC(O)CO.[Na+].
What is the InChIKey of sodium 2,3-dihydroxypropane-1-sulfonate?
The InChIKey is UZMKOEWHQQPOBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O5S.Na/c4-1-3(5)2-9(6,7)8;/h3-5H,1-2H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2,3-dihydroxypropane-1-sulfonate?
sodium 2,3-dihydroxypropane-1-sulfonate has a molecular weight of 178.14 g/mol, XLogP of -5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dihydroxypropane-1-sulfonate is sourced from PubChem (CID 23715916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).