calcium ethyl hydrogen sulfate

C2H6CaO4S+2 — CID 21115059

IUPACcalcium ethyl hydrogen sulfate
SMILESCCOS(=O)(=O)O.[Ca+2]
InChIInChI=1S/C2H6O4S.Ca/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+2
InChIKeyOXJIULJGFLQYEP-UHFFFAOYSA-N
MW166.21 g/mol
LogP-0.56
Rot. Bonds2

About calcium ethyl hydrogen sulfate

calcium ethyl hydrogen sulfate (PubChem CID 21115059) has the molecular formula C2H6CaO4S+2 and a molecular weight of 166.21 g/mol. Its IUPAC name is calcium ethyl hydrogen sulfate.

Molecular Properties

Compound Namecalcium ethyl hydrogen sulfate
PubChem CID21115059
Molecular FormulaC2H6CaO4S+2
Molecular Weight166.21 g/mol
Exact Mass165.96
IUPAC Namecalcium ethyl hydrogen sulfate
SMILESCCOS(=O)(=O)O.[Ca+2]
InChIInChI=1S/C2H6O4S.Ca/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+2
InChIKeyOXJIULJGFLQYEP-UHFFFAOYSA-N
XLogP-0.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze calcium ethyl hydrogen 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

Ethyl Sulfate
CID 6004
Sulfuric acid, monopropyl ester
CID 70469
Ethoxy sulfuric acid
CID 18469854
Athylschwefelsauremonohydrat
CID 19910537
Sodium ethyl sulfate monohydrate
CID 25022159
1-Fluoroethyl hydrogen sulfate
CID 87625057
Magnesium ethyl hydrogen sulfate
CID 21116015
Ethyl hydrogen sulfate;gadolinium(3+)
CID 139594489
Ethyl hydrogen sulfate;neodymium(3+)
CID 139594973
Ethyl hydrogen sulfate;nickel(2+)
CID 139595475
Cerium(3+);ethyl hydrogen sulfate
CID 139596928
Sulfosulfonyloxyethane
CID 21219622

Frequently Asked Questions

What is the IUPAC name of calcium ethyl hydrogen sulfate?
The IUPAC name of calcium ethyl hydrogen sulfate (CID 21115059) is calcium ethyl hydrogen sulfate.
What is the SMILES notation for calcium ethyl hydrogen sulfate?
The canonical SMILES for calcium ethyl hydrogen sulfate is CCOS(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium ethyl hydrogen sulfate?
The InChIKey is OXJIULJGFLQYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S.Ca/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+2.
What are the key properties of calcium ethyl hydrogen sulfate?
calcium ethyl hydrogen sulfate has a molecular weight of 166.21 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium ethyl hydrogen sulfate is sourced from PubChem (CID 21115059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).