diethyl 2-oxopropane-1,1-disulfonate

C7H14O7S2 — CID 54481562

IUPACdiethyl 2-oxopropane-1,1-disulfonate
SMILESCCOS(=O)(=O)C(C(C)=O)S(=O)(=O)OCC
InChIInChI=1S/C7H14O7S2/c1-4-13-15(9,10)7(6(3)8)16(11,12)14-5-2/h7H,4-5H2,1-3H3
InChIKeyXPIKSXTXFBHMMJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.37
Rot. Bonds7

About diethyl 2-oxopropane-1,1-disulfonate

diethyl 2-oxopropane-1,1-disulfonate (PubChem CID 54481562) has the molecular formula C7H14O7S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is diethyl 2-oxopropane-1,1-disulfonate.

Molecular Properties

Compound Namediethyl 2-oxopropane-1,1-disulfonate
PubChem CID54481562
Molecular FormulaC7H14O7S2
Molecular Weight274.32 g/mol
Exact Mass274.02
IUPAC Namediethyl 2-oxopropane-1,1-disulfonate
SMILESCCOS(=O)(=O)C(C(C)=O)S(=O)(=O)OCC
InChIInChI=1S/C7H14O7S2/c1-4-13-15(9,10)7(6(3)8)16(11,12)14-5-2/h7H,4-5H2,1-3H3
InChIKeyXPIKSXTXFBHMMJ-UHFFFAOYSA-N
XLogP-0.37
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze diethyl 2-oxopropane-1,1-disulfonate 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 diethyl 2-oxopropane-1,1-disulfonate?
The IUPAC name of diethyl 2-oxopropane-1,1-disulfonate (CID 54481562) is diethyl 2-oxopropane-1,1-disulfonate.
What is the SMILES notation for diethyl 2-oxopropane-1,1-disulfonate?
The canonical SMILES for diethyl 2-oxopropane-1,1-disulfonate is CCOS(=O)(=O)C(C(C)=O)S(=O)(=O)OCC.
What is the InChIKey of diethyl 2-oxopropane-1,1-disulfonate?
The InChIKey is XPIKSXTXFBHMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O7S2/c1-4-13-15(9,10)7(6(3)8)16(11,12)14-5-2/h7H,4-5H2,1-3H3.
What are the key properties of diethyl 2-oxopropane-1,1-disulfonate?
diethyl 2-oxopropane-1,1-disulfonate has a molecular weight of 274.32 g/mol, XLogP of -0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxopropane-1,1-disulfonate is sourced from PubChem (CID 54481562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).