sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate

C6H8FNaO4S — CID 87123483

IUPACsodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate
SMILESC=CC(F)OC=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H9FO4S.Na/c1-2-6(7)11-4-3-5-12(8,9)10;/h2-4,6H,1,5H2,(H,8,9,10);/q;+1/p-1
InChIKeyUCMYTBYAGUVOJN-UHFFFAOYSA-M
MW218.18 g/mol
LogP-2.45
Rot. Bonds5

About sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate

sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate (PubChem CID 87123483) has the molecular formula C6H8FNaO4S and a molecular weight of 218.18 g/mol. Its IUPAC name is sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate
PubChem CID87123483
Molecular FormulaC6H8FNaO4S
Molecular Weight218.18 g/mol
Exact Mass218.00
IUPAC Namesodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate
SMILESC=CC(F)OC=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H9FO4S.Na/c1-2-6(7)11-4-3-5-12(8,9)10;/h2-4,6H,1,5H2,(H,8,9,10);/q;+1/p-1
InChIKeyUCMYTBYAGUVOJN-UHFFFAOYSA-M
XLogP-2.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate?
The IUPAC name of sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate (CID 87123483) is sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate.
What is the SMILES notation for sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate?
The canonical SMILES for sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate is C=CC(F)OC=CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate?
The InChIKey is UCMYTBYAGUVOJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9FO4S.Na/c1-2-6(7)11-4-3-5-12(8,9)10;/h2-4,6H,1,5H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate?
sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate has a molecular weight of 218.18 g/mol, XLogP of -2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate is sourced from PubChem (CID 87123483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).