prop-2-ynyl diphenoxyphosphorylmethanesulfonate

C16H15O6PS — CID 90310136

IUPACprop-2-ynyl diphenoxyphosphorylmethanesulfonate
SMILESC#CCOS(=O)(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H15O6PS/c1-2-13-20-24(18,19)14-23(17,21-15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h1,3-12H,13-14H2
InChIKeyJGVWAOPNJHONHV-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.27
Rot. Bonds8

About prop-2-ynyl diphenoxyphosphorylmethanesulfonate

prop-2-ynyl diphenoxyphosphorylmethanesulfonate (PubChem CID 90310136) has the molecular formula C16H15O6PS and a molecular weight of 366.33 g/mol. Its IUPAC name is prop-2-ynyl diphenoxyphosphorylmethanesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl diphenoxyphosphorylmethanesulfonate
PubChem CID90310136
Molecular FormulaC16H15O6PS
Molecular Weight366.33 g/mol
Exact Mass366.03
IUPAC Nameprop-2-ynyl diphenoxyphosphorylmethanesulfonate
SMILESC#CCOS(=O)(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H15O6PS/c1-2-13-20-24(18,19)14-23(17,21-15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h1,3-12H,13-14H2
InChIKeyJGVWAOPNJHONHV-UHFFFAOYSA-N
XLogP3.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl diphenoxyphosphorylmethanesulfonate?
The IUPAC name of prop-2-ynyl diphenoxyphosphorylmethanesulfonate (CID 90310136) is prop-2-ynyl diphenoxyphosphorylmethanesulfonate.
What is the SMILES notation for prop-2-ynyl diphenoxyphosphorylmethanesulfonate?
The canonical SMILES for prop-2-ynyl diphenoxyphosphorylmethanesulfonate is C#CCOS(=O)(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of prop-2-ynyl diphenoxyphosphorylmethanesulfonate?
The InChIKey is JGVWAOPNJHONHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15O6PS/c1-2-13-20-24(18,19)14-23(17,21-15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h1,3-12H,13-14H2.
What are the key properties of prop-2-ynyl diphenoxyphosphorylmethanesulfonate?
prop-2-ynyl diphenoxyphosphorylmethanesulfonate has a molecular weight of 366.33 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl diphenoxyphosphorylmethanesulfonate is sourced from PubChem (CID 90310136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).