potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate

C5H11KO16S4 — CID 168867676

IUPACpotassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate
SMILESO=S(=O)([O-])OCC(COS(=O)(=O)O)(COS(=O)(=O)O)COS(=O)(=O)O.[K+]
InChIInChI=1S/C5H12O16S4.K/c6-22(7,8)18-1-5(2-19-23(9,10)11,3-20-24(12,13)14)4-21-25(15,16)17;/h1-4H2,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyAZQSJWFMNQCCLA-UHFFFAOYSA-M
MW494.49 g/mol
LogP-6.09
Rot. Bonds12

About potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate

potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate (PubChem CID 168867676) has the molecular formula C5H11KO16S4 and a molecular weight of 494.49 g/mol. Its IUPAC name is potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate.

Molecular Properties

Compound Namepotassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate
PubChem CID168867676
Molecular FormulaC5H11KO16S4
Molecular Weight494.49 g/mol
Exact Mass493.86
IUPAC Namepotassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate
SMILESO=S(=O)([O-])OCC(COS(=O)(=O)O)(COS(=O)(=O)O)COS(=O)(=O)O.[K+]
InChIInChI=1S/C5H12O16S4.K/c6-22(7,8)18-1-5(2-19-23(9,10)11,3-20-24(12,13)14)4-21-25(15,16)17;/h1-4H2,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyAZQSJWFMNQCCLA-UHFFFAOYSA-M
XLogP-6.09
TPSA257.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 5-6.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate?
The IUPAC name of potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate (CID 168867676) is potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate.
What is the SMILES notation for potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate?
The canonical SMILES for potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate is O=S(=O)([O-])OCC(COS(=O)(=O)O)(COS(=O)(=O)O)COS(=O)(=O)O.[K+].
What is the InChIKey of potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate?
The InChIKey is AZQSJWFMNQCCLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O16S4.K/c6-22(7,8)18-1-5(2-19-23(9,10)11,3-20-24(12,13)14)4-21-25(15,16)17;/h1-4H2,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate?
potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate has a molecular weight of 494.49 g/mol, XLogP of -6.09, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate is sourced from PubChem (CID 168867676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).