sodium prop-2-ene-1-sulfonate

C3H5NaO3S — CID 23690996

IUPACsodium prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1
InChIKeyDIKJULDDNQFCJG-UHFFFAOYSA-M
MW144.13 g/mol
LogP-3.28
Rot. Bonds2

About sodium prop-2-ene-1-sulfonate

sodium prop-2-ene-1-sulfonate (PubChem CID 23690996) has the molecular formula C3H5NaO3S and a molecular weight of 144.13 g/mol. Its IUPAC name is sodium prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium prop-2-ene-1-sulfonate
PubChem CID23690996
Molecular FormulaC3H5NaO3S
Molecular Weight144.13 g/mol
Exact Mass143.99
IUPAC Namesodium prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1
InChIKeyDIKJULDDNQFCJG-UHFFFAOYSA-M
XLogP-3.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 prop-2-ene-1-sulfonate?
The IUPAC name of sodium prop-2-ene-1-sulfonate (CID 23690996) is sodium prop-2-ene-1-sulfonate.
What is the SMILES notation for sodium prop-2-ene-1-sulfonate?
The canonical SMILES for sodium prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium prop-2-ene-1-sulfonate?
The InChIKey is DIKJULDDNQFCJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium prop-2-ene-1-sulfonate?
sodium prop-2-ene-1-sulfonate has a molecular weight of 144.13 g/mol, XLogP of -3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium prop-2-ene-1-sulfonate is sourced from PubChem (CID 23690996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).