prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate

C7H13O7PS — CID 89235407

IUPACprop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate
SMILESC#CCOS(=O)(=O)CCOP(=O)(OC)OC
InChIInChI=1S/C7H13O7PS/c1-4-5-14-16(9,10)7-6-13-15(8,11-2)12-3/h1H,5-7H2,2-3H3
InChIKeyATWGTCJOFGSBKO-UHFFFAOYSA-N
MW272.21 g/mol
LogP0.38
Rot. Bonds8

About prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate

prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate (PubChem CID 89235407) has the molecular formula C7H13O7PS and a molecular weight of 272.21 g/mol. Its IUPAC name is prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate
PubChem CID89235407
Molecular FormulaC7H13O7PS
Molecular Weight272.21 g/mol
Exact Mass272.01
IUPAC Nameprop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate
SMILESC#CCOS(=O)(=O)CCOP(=O)(OC)OC
InChIInChI=1S/C7H13O7PS/c1-4-5-14-16(9,10)7-6-13-15(8,11-2)12-3/h1H,5-7H2,2-3H3
InChIKeyATWGTCJOFGSBKO-UHFFFAOYSA-N
XLogP0.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 50.38
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-dimethoxyphosphoryloxyethanesulfonate?
The IUPAC name of prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate (CID 89235407) is prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate.
What is the SMILES notation for prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate?
The canonical SMILES for prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate is C#CCOS(=O)(=O)CCOP(=O)(OC)OC.
What is the InChIKey of prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate?
The InChIKey is ATWGTCJOFGSBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7PS/c1-4-5-14-16(9,10)7-6-13-15(8,11-2)12-3/h1H,5-7H2,2-3H3.
What are the key properties of prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate?
prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate has a molecular weight of 272.21 g/mol, XLogP of 0.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate is sourced from PubChem (CID 89235407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).