(3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate

C7H16O6S2 — CID 11459629

IUPAC(3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate
SMILESCCOC(=O)CC[S+](C)C.O=S(=O)([O-])O
InChIInChI=1S/C7H15O2S.H2O4S/c1-4-9-7(8)5-6-10(2)3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyITFMSHPNAVVTJJ-UHFFFAOYSA-M
MW260.33 g/mol
LogP-0.18
Rot. Bonds4

About (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate

(3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate (PubChem CID 11459629) has the molecular formula C7H16O6S2 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate
PubChem CID11459629
Molecular FormulaC7H16O6S2
Molecular Weight260.33 g/mol
Exact Mass260.04
IUPAC Name(3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate
SMILESCCOC(=O)CC[S+](C)C.O=S(=O)([O-])O
InChIInChI=1S/C7H15O2S.H2O4S/c1-4-9-7(8)5-6-10(2)3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyITFMSHPNAVVTJJ-UHFFFAOYSA-M
XLogP-0.18
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-ethoxy-3-oxopropyl)-dimethylsulfanium;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

4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
sodium 5-ethoxy-5-oxopentane-1-sulfonate
CID 23703548
ethyl 3-iodopropanoate
CID 10911297
ethyl 3-methylsulfonylpropanoate
CID 58565961
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl propanoate;methanesulfonic acid
CID 159764839
diethyl icosanedioate
CID 5058538
ethyl 3-hydroxypropanoate
CID 160663371
ethyl 4-sulfamoylbutanoate
CID 61374945
ethyl 3-(2,2-dimethylhydrazinyl)propanoate;sulfuric acid
CID 87301927

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate?
The IUPAC name of (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate (CID 11459629) is (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate.
What is the SMILES notation for (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate?
The canonical SMILES for (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate is CCOC(=O)CC[S+](C)C.O=S(=O)([O-])O.
What is the InChIKey of (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate?
The InChIKey is ITFMSHPNAVVTJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15O2S.H2O4S/c1-4-9-7(8)5-6-10(2)3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate?
(3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate has a molecular weight of 260.33 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl)-dimethylsulfanium;hydrogen sulfate is sourced from PubChem (CID 11459629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).