3-pyridin-2-ylprop-2-ynyl methanesulfonate

C18H18N2O6S2 — CID 87880685

IUPAC3-pyridin-2-ylprop-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#Cc1ccccn1.CS(=O)(=O)OCC#Cc1ccccn1
InChIInChI=1S/2C9H9NO3S/c2*1-14(11,12)13-8-4-6-9-5-2-3-7-10-9/h2*2-3,5,7H,8H2,1H3
InChIKeyJNIXWUSXPBJMOF-UHFFFAOYSA-N
MW422.48 g/mol
LogP0.82
Rot. Bonds4

About 3-pyridin-2-ylprop-2-ynyl methanesulfonate

3-pyridin-2-ylprop-2-ynyl methanesulfonate (PubChem CID 87880685) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-pyridin-2-ylprop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name3-pyridin-2-ylprop-2-ynyl methanesulfonate
PubChem CID87880685
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Name3-pyridin-2-ylprop-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#Cc1ccccn1.CS(=O)(=O)OCC#Cc1ccccn1
InChIInChI=1S/2C9H9NO3S/c2*1-14(11,12)13-8-4-6-9-5-2-3-7-10-9/h2*2-3,5,7H,8H2,1H3
InChIKeyJNIXWUSXPBJMOF-UHFFFAOYSA-N
XLogP0.82
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 3-pyridin-2-ylprop-2-ynyl methanesulfonate?
The IUPAC name of 3-pyridin-2-ylprop-2-ynyl methanesulfonate (CID 87880685) is 3-pyridin-2-ylprop-2-ynyl methanesulfonate.
What is the SMILES notation for 3-pyridin-2-ylprop-2-ynyl methanesulfonate?
The canonical SMILES for 3-pyridin-2-ylprop-2-ynyl methanesulfonate is CS(=O)(=O)OCC#Cc1ccccn1.CS(=O)(=O)OCC#Cc1ccccn1.
What is the InChIKey of 3-pyridin-2-ylprop-2-ynyl methanesulfonate?
The InChIKey is JNIXWUSXPBJMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO3S/c2*1-14(11,12)13-8-4-6-9-5-2-3-7-10-9/h2*2-3,5,7H,8H2,1H3.
What are the key properties of 3-pyridin-2-ylprop-2-ynyl methanesulfonate?
3-pyridin-2-ylprop-2-ynyl methanesulfonate has a molecular weight of 422.48 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylprop-2-ynyl methanesulfonate is sourced from PubChem (CID 87880685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).