prop-2-ynyl dimethoxyphosphorylmethanesulfonate

C6H11O6PS — CID 89235567

IUPACprop-2-ynyl dimethoxyphosphorylmethanesulfonate
SMILESC#CCOS(=O)(=O)CP(=O)(OC)OC
InChIInChI=1S/C6H11O6PS/c1-4-5-12-14(8,9)6-13(7,10-2)11-3/h1H,5-6H2,2-3H3
InChIKeyCEUAVEYKZQGRBW-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.41
Rot. Bonds6

About prop-2-ynyl dimethoxyphosphorylmethanesulfonate

prop-2-ynyl dimethoxyphosphorylmethanesulfonate (PubChem CID 89235567) has the molecular formula C6H11O6PS and a molecular weight of 242.19 g/mol. Its IUPAC name is prop-2-ynyl dimethoxyphosphorylmethanesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl dimethoxyphosphorylmethanesulfonate
PubChem CID89235567
Molecular FormulaC6H11O6PS
Molecular Weight242.19 g/mol
Exact Mass242.00
IUPAC Nameprop-2-ynyl dimethoxyphosphorylmethanesulfonate
SMILESC#CCOS(=O)(=O)CP(=O)(OC)OC
InChIInChI=1S/C6H11O6PS/c1-4-5-12-14(8,9)6-13(7,10-2)11-3/h1H,5-6H2,2-3H3
InChIKeyCEUAVEYKZQGRBW-UHFFFAOYSA-N
XLogP0.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl dimethoxyphosphorylmethanesulfonate 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-ynyl dimethoxyphosphorylmethanesulfonate?
The IUPAC name of prop-2-ynyl dimethoxyphosphorylmethanesulfonate (CID 89235567) is prop-2-ynyl dimethoxyphosphorylmethanesulfonate.
What is the SMILES notation for prop-2-ynyl dimethoxyphosphorylmethanesulfonate?
The canonical SMILES for prop-2-ynyl dimethoxyphosphorylmethanesulfonate is C#CCOS(=O)(=O)CP(=O)(OC)OC.
What is the InChIKey of prop-2-ynyl dimethoxyphosphorylmethanesulfonate?
The InChIKey is CEUAVEYKZQGRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O6PS/c1-4-5-12-14(8,9)6-13(7,10-2)11-3/h1H,5-6H2,2-3H3.
What are the key properties of prop-2-ynyl dimethoxyphosphorylmethanesulfonate?
prop-2-ynyl dimethoxyphosphorylmethanesulfonate has a molecular weight of 242.19 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl dimethoxyphosphorylmethanesulfonate is sourced from PubChem (CID 89235567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).