prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate

C9H17O7PS — CID 89235767

IUPACprop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
SMILESC#CCOS(=O)(=O)CCOP(=O)(OCC)OCC
InChIInChI=1S/C9H17O7PS/c1-4-7-16-18(11,12)9-8-15-17(10,13-5-2)14-6-3/h1H,5-9H2,2-3H3
InChIKeyLIYGOUSTLZOMLV-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.16
Rot. Bonds10

About prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate

prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate (PubChem CID 89235767) has the molecular formula C9H17O7PS and a molecular weight of 300.27 g/mol. Its IUPAC name is prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
PubChem CID89235767
Molecular FormulaC9H17O7PS
Molecular Weight300.27 g/mol
Exact Mass300.04
IUPAC Nameprop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
SMILESC#CCOS(=O)(=O)CCOP(=O)(OCC)OCC
InChIInChI=1S/C9H17O7PS/c1-4-7-16-18(11,12)9-8-15-17(10,13-5-2)14-6-3/h1H,5-9H2,2-3H3
InChIKeyLIYGOUSTLZOMLV-UHFFFAOYSA-N
XLogP1.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-diethoxyphosphoryloxyethanesulfonate?
The IUPAC name of prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate (CID 89235767) is prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate.
What is the SMILES notation for prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate?
The canonical SMILES for prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate is C#CCOS(=O)(=O)CCOP(=O)(OCC)OCC.
What is the InChIKey of prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate?
The InChIKey is LIYGOUSTLZOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O7PS/c1-4-7-16-18(11,12)9-8-15-17(10,13-5-2)14-6-3/h1H,5-9H2,2-3H3.
What are the key properties of prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate?
prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate has a molecular weight of 300.27 g/mol, XLogP of 1.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate is sourced from PubChem (CID 89235767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).