sodium prop-2-enylsulfanyl sulfate

C3H5NaO4S2 — CID 23674984

IUPACsodium prop-2-enylsulfanyl sulfate
SMILESC=CCSOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O4S2.Na/c1-2-3-8-7-9(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1
InChIKeyIASZLYAOTVMVAS-UHFFFAOYSA-M
MW192.19 g/mol
LogP-2.70
Rot. Bonds4

About sodium prop-2-enylsulfanyl sulfate

sodium prop-2-enylsulfanyl sulfate (PubChem CID 23674984) has the molecular formula C3H5NaO4S2 and a molecular weight of 192.19 g/mol. Its IUPAC name is sodium prop-2-enylsulfanyl sulfate.

Molecular Properties

Compound Namesodium prop-2-enylsulfanyl sulfate
PubChem CID23674984
Molecular FormulaC3H5NaO4S2
Molecular Weight192.19 g/mol
Exact Mass191.95
IUPAC Namesodium prop-2-enylsulfanyl sulfate
SMILESC=CCSOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O4S2.Na/c1-2-3-8-7-9(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1
InChIKeyIASZLYAOTVMVAS-UHFFFAOYSA-M
XLogP-2.70
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-2.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium prop-2-enylsulfanyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium 2-propene-1-sulfonate
CID 23690996
Sodium 2-Propenyl-thiosulfate
CID 139597483
Sodium propylene sulfonate
CID 23693599
3-Sulfonatosulfanylprop-1-ene
CID 59479946
Sodium 3-sulfidosulfonylprop-1-ene
CID 18740383
Prop-2-enylsulfanyl hydrogen sulfate
CID 20162760
3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide
CID 54488531
3H-dithiole 1,1-dioxide
CID 67569235
Sodium prop-1-ene-1-sulfonate
CID 74087590
CID 86738853
CID 86738853
Sulfanyl prop-2-ene-1-sulfonate
CID 88097279
Hydroxy prop-2-enylsulfanyl sulfate
CID 88104186

Frequently Asked Questions

What is the IUPAC name of sodium prop-2-enylsulfanyl sulfate?
The IUPAC name of sodium prop-2-enylsulfanyl sulfate (CID 23674984) is sodium prop-2-enylsulfanyl sulfate.
What is the SMILES notation for sodium prop-2-enylsulfanyl sulfate?
The canonical SMILES for sodium prop-2-enylsulfanyl sulfate is C=CCSOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium prop-2-enylsulfanyl sulfate?
The InChIKey is IASZLYAOTVMVAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O4S2.Na/c1-2-3-8-7-9(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium prop-2-enylsulfanyl sulfate?
sodium prop-2-enylsulfanyl sulfate has a molecular weight of 192.19 g/mol, XLogP of -2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium prop-2-enylsulfanyl sulfate is sourced from PubChem (CID 23674984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).