prop-2-enoxy propane-2-sulfonate

C6H12O4S — CID 87683297

IUPACprop-2-enoxy propane-2-sulfonate
SMILESC=CCOOS(=O)(=O)C(C)C
InChIInChI=1S/C6H12O4S/c1-4-5-9-10-11(7,8)6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyLWRMAYKYDGHQLN-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.86
Rot. Bonds5

About prop-2-enoxy propane-2-sulfonate

prop-2-enoxy propane-2-sulfonate (PubChem CID 87683297) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is prop-2-enoxy propane-2-sulfonate.

Molecular Properties

Compound Nameprop-2-enoxy propane-2-sulfonate
PubChem CID87683297
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameprop-2-enoxy propane-2-sulfonate
SMILESC=CCOOS(=O)(=O)C(C)C
InChIInChI=1S/C6H12O4S/c1-4-5-9-10-11(7,8)6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyLWRMAYKYDGHQLN-UHFFFAOYSA-N
XLogP0.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze prop-2-enoxy propane-2-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 prop-2-enoxy propane-2-sulfonate?
The IUPAC name of prop-2-enoxy propane-2-sulfonate (CID 87683297) is prop-2-enoxy propane-2-sulfonate.
What is the SMILES notation for prop-2-enoxy propane-2-sulfonate?
The canonical SMILES for prop-2-enoxy propane-2-sulfonate is C=CCOOS(=O)(=O)C(C)C.
What is the InChIKey of prop-2-enoxy propane-2-sulfonate?
The InChIKey is LWRMAYKYDGHQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-4-5-9-10-11(7,8)6(2)3/h4,6H,1,5H2,2-3H3.
What are the key properties of prop-2-enoxy propane-2-sulfonate?
prop-2-enoxy propane-2-sulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoxy propane-2-sulfonate is sourced from PubChem (CID 87683297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).