[cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium

C5H9NO5PS+ — CID 130464304

IUPAC[cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)C(C#N)OS(C)(=O)=O
InChIInChI=1S/C5H9NO5PS/c1-3-10-12(7)5(4-6)11-13(2,8)9/h5H,3H2,1-2H3/q+1
InChIKeyFASOXTGSKOQGKX-UHFFFAOYSA-N
MW226.17 g/mol
LogP0.59
Rot. Bonds5

About [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium

[cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium (PubChem CID 130464304) has the molecular formula C5H9NO5PS+ and a molecular weight of 226.17 g/mol. Its IUPAC name is [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium
PubChem CID130464304
Molecular FormulaC5H9NO5PS+
Molecular Weight226.17 g/mol
Exact Mass225.99
IUPAC Name[cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)C(C#N)OS(C)(=O)=O
InChIInChI=1S/C5H9NO5PS/c1-3-10-12(7)5(4-6)11-13(2,8)9/h5H,3H2,1-2H3/q+1
InChIKeyFASOXTGSKOQGKX-UHFFFAOYSA-N
XLogP0.59
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium?
The IUPAC name of [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium (CID 130464304) is [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium.
What is the SMILES notation for [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium?
The canonical SMILES for [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium is CCO[P+](=O)C(C#N)OS(C)(=O)=O.
What is the InChIKey of [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium?
The InChIKey is FASOXTGSKOQGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5PS/c1-3-10-12(7)5(4-6)11-13(2,8)9/h5H,3H2,1-2H3/q+1.
What are the key properties of [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium?
[cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium has a molecular weight of 226.17 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium is sourced from PubChem (CID 130464304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).