prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate

C12H22O7S2 — CID 89315000

IUPACprop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate
SMILESC=CCOS(=O)(=O)CC(C)OC(C)CS(=O)(=O)OCC=C
InChIInChI=1S/C12H22O7S2/c1-5-7-17-20(13,14)9-11(3)19-12(4)10-21(15,16)18-8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyVUAQYBAINQSJBA-UHFFFAOYSA-N
MW342.44 g/mol
LogP0.84
Rot. Bonds12

About prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate

prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate (PubChem CID 89315000) has the molecular formula C12H22O7S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate
PubChem CID89315000
Molecular FormulaC12H22O7S2
Molecular Weight342.44 g/mol
Exact Mass342.08
IUPAC Nameprop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate
SMILESC=CCOS(=O)(=O)CC(C)OC(C)CS(=O)(=O)OCC=C
InChIInChI=1S/C12H22O7S2/c1-5-7-17-20(13,14)9-11(3)19-12(4)10-21(15,16)18-8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyVUAQYBAINQSJBA-UHFFFAOYSA-N
XLogP0.84
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)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 prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate?
The IUPAC name of prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate (CID 89315000) is prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate.
What is the SMILES notation for prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate?
The canonical SMILES for prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate is C=CCOS(=O)(=O)CC(C)OC(C)CS(=O)(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate?
The InChIKey is VUAQYBAINQSJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S2/c1-5-7-17-20(13,14)9-11(3)19-12(4)10-21(15,16)18-8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate?
prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate has a molecular weight of 342.44 g/mol, XLogP of 0.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(1-prop-2-enoxysulfonylpropan-2-yloxy)propane-1-sulfonate is sourced from PubChem (CID 89315000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).