sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate

C6H11NaO5S — CID 87510580

IUPACsodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate
SMILESC=CCOC(O)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O5S.Na/c1-2-4-11-6(7)3-5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1
InChIKeyMWUNLKWSNYOVNM-UHFFFAOYSA-M
MW218.21 g/mol
LogP-3.55
Rot. Bonds6

About sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate

sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate (PubChem CID 87510580) has the molecular formula C6H11NaO5S and a molecular weight of 218.21 g/mol. Its IUPAC name is sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate
PubChem CID87510580
Molecular FormulaC6H11NaO5S
Molecular Weight218.21 g/mol
Exact Mass218.02
IUPAC Namesodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate
SMILESC=CCOC(O)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O5S.Na/c1-2-4-11-6(7)3-5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1
InChIKeyMWUNLKWSNYOVNM-UHFFFAOYSA-M
XLogP-3.55
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-3.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hydroxy-3-prop-2-enoxypropane-1-sulfonate?
The IUPAC name of sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate (CID 87510580) is sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate?
The canonical SMILES for sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate is C=CCOC(O)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate?
The InChIKey is MWUNLKWSNYOVNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S.Na/c1-2-4-11-6(7)3-5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate?
sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate has a molecular weight of 218.21 g/mol, XLogP of -3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate is sourced from PubChem (CID 87510580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).