potassium 3-prop-2-enoxypropane-1-sulfonate

C6H11KO4S — CID 23662636

IUPACpotassium 3-prop-2-enoxypropane-1-sulfonate
SMILESC=CCOCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H12O4S.K/c1-2-4-10-5-3-6-11(7,8)9;/h2H,1,3-6H2,(H,7,8,9);/q;+1/p-1
InChIKeyVHFYFKHKGFFLTE-UHFFFAOYSA-M
MW218.31 g/mol
LogP-2.87
Rot. Bonds6

About potassium 3-prop-2-enoxypropane-1-sulfonate

potassium 3-prop-2-enoxypropane-1-sulfonate (PubChem CID 23662636) has the molecular formula C6H11KO4S and a molecular weight of 218.31 g/mol. Its IUPAC name is potassium 3-prop-2-enoxypropane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-prop-2-enoxypropane-1-sulfonate
PubChem CID23662636
Molecular FormulaC6H11KO4S
Molecular Weight218.31 g/mol
Exact Mass218.00
IUPAC Namepotassium 3-prop-2-enoxypropane-1-sulfonate
SMILESC=CCOCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H12O4S.K/c1-2-4-10-5-3-6-11(7,8)9;/h2H,1,3-6H2,(H,7,8,9);/q;+1/p-1
InChIKeyVHFYFKHKGFFLTE-UHFFFAOYSA-M
XLogP-2.87
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 5-2.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 potassium 3-prop-2-enoxypropane-1-sulfonate?
The IUPAC name of potassium 3-prop-2-enoxypropane-1-sulfonate (CID 23662636) is potassium 3-prop-2-enoxypropane-1-sulfonate.
What is the SMILES notation for potassium 3-prop-2-enoxypropane-1-sulfonate?
The canonical SMILES for potassium 3-prop-2-enoxypropane-1-sulfonate is C=CCOCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-prop-2-enoxypropane-1-sulfonate?
The InChIKey is VHFYFKHKGFFLTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S.K/c1-2-4-10-5-3-6-11(7,8)9;/h2H,1,3-6H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of potassium 3-prop-2-enoxypropane-1-sulfonate?
potassium 3-prop-2-enoxypropane-1-sulfonate has a molecular weight of 218.31 g/mol, XLogP of -2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-prop-2-enoxypropane-1-sulfonate is sourced from PubChem (CID 23662636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).