3-(2-oxopropoxy)propane-1-sulfonate

C6H11O5S- — CID 153425957

IUPAC3-(2-oxopropoxy)propane-1-sulfonate
SMILESCC(=O)COCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-6(7)5-11-3-2-4-12(8,9)10/h2-5H2,1H3,(H,8,9,10)/p-1
InChIKeyDSLLVXJLFYSZCN-UHFFFAOYSA-M
MW195.22 g/mol
LogP-0.47
Rot. Bonds6

About 3-(2-oxopropoxy)propane-1-sulfonate

3-(2-oxopropoxy)propane-1-sulfonate (PubChem CID 153425957) has the molecular formula C6H11O5S- and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(2-oxopropoxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2-oxopropoxy)propane-1-sulfonate
PubChem CID153425957
Molecular FormulaC6H11O5S-
Molecular Weight195.22 g/mol
Exact Mass195.03
IUPAC Name3-(2-oxopropoxy)propane-1-sulfonate
SMILESCC(=O)COCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-6(7)5-11-3-2-4-12(8,9)10/h2-5H2,1H3,(H,8,9,10)/p-1
InChIKeyDSLLVXJLFYSZCN-UHFFFAOYSA-M
XLogP-0.47
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-oxopropoxy)propane-1-sulfonate 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 3-(2-oxopropoxy)propane-1-sulfonate?
The IUPAC name of 3-(2-oxopropoxy)propane-1-sulfonate (CID 153425957) is 3-(2-oxopropoxy)propane-1-sulfonate.
What is the SMILES notation for 3-(2-oxopropoxy)propane-1-sulfonate?
The canonical SMILES for 3-(2-oxopropoxy)propane-1-sulfonate is CC(=O)COCCCS(=O)(=O)[O-].
What is the InChIKey of 3-(2-oxopropoxy)propane-1-sulfonate?
The InChIKey is DSLLVXJLFYSZCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S/c1-6(7)5-11-3-2-4-12(8,9)10/h2-5H2,1H3,(H,8,9,10)/p-1.
What are the key properties of 3-(2-oxopropoxy)propane-1-sulfonate?
3-(2-oxopropoxy)propane-1-sulfonate has a molecular weight of 195.22 g/mol, XLogP of -0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropoxy)propane-1-sulfonate is sourced from PubChem (CID 153425957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).