Prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate

C₉H₁₇O₇PS — CID 89235767

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 Name: Prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
• PubChem CID: 89235767
• Molecular Formula: C₉H₁₇O₇PS
• Molecular Weight: 300.27 g/mol
• Exact Mass: 300.04
• IUPAC Name: prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
• SMILES: C#CCOS(=O)(=O)CCOP(=O)(OCC)OCC
• InChI: 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
• InChIKey: LIYGOUSTLZOMLV-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.27
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

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).

Sources

• PubChem CID 89235767 — identifiers, structure, computed properties (public domain)

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