ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium

C9H18O6PS+ — CID 130464135

IUPACethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium
SMILESC=C(OCCC)C(OS(C)(=O)=O)[P+](=O)OCC
InChIInChI=1S/C9H18O6PS/c1-5-7-13-8(3)9(15-17(4,11)12)16(10)14-6-2/h9H,3,5-7H2,1-2,4H3/q+1
InChIKeyXMMXJJSZQDGAHD-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.01
Rot. Bonds9

About ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium

ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium (PubChem CID 130464135) has the molecular formula C9H18O6PS+ and a molecular weight of 285.28 g/mol. Its IUPAC name is ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium.

Molecular Properties

Compound Nameethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium
PubChem CID130464135
Molecular FormulaC9H18O6PS+
Molecular Weight285.28 g/mol
Exact Mass285.06
IUPAC Nameethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium
SMILESC=C(OCCC)C(OS(C)(=O)=O)[P+](=O)OCC
InChIInChI=1S/C9H18O6PS/c1-5-7-13-8(3)9(15-17(4,11)12)16(10)14-6-2/h9H,3,5-7H2,1-2,4H3/q+1
InChIKeyXMMXJJSZQDGAHD-UHFFFAOYSA-N
XLogP2.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium?
The IUPAC name of ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium (CID 130464135) is ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium.
What is the SMILES notation for ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium?
The canonical SMILES for ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium is C=C(OCCC)C(OS(C)(=O)=O)[P+](=O)OCC.
What is the InChIKey of ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium?
The InChIKey is XMMXJJSZQDGAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6PS/c1-5-7-13-8(3)9(15-17(4,11)12)16(10)14-6-2/h9H,3,5-7H2,1-2,4H3/q+1.
What are the key properties of ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium?
ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium has a molecular weight of 285.28 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium is sourced from PubChem (CID 130464135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).