2-(pyridin-4-ylmethoxy)ethyl methanesulfonate

C9H13NO4S — CID 89158313

IUPAC2-(pyridin-4-ylmethoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCc1ccncc1
InChIInChI=1S/C9H13NO4S/c1-15(11,12)14-7-6-13-8-9-2-4-10-5-3-9/h2-5H,6-8H2,1H3
InChIKeyPBARSTDBOROGAH-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.57
Rot. Bonds6

About 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate

2-(pyridin-4-ylmethoxy)ethyl methanesulfonate (PubChem CID 89158313) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(pyridin-4-ylmethoxy)ethyl methanesulfonate
PubChem CID89158313
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-(pyridin-4-ylmethoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCc1ccncc1
InChIInChI=1S/C9H13NO4S/c1-15(11,12)14-7-6-13-8-9-2-4-10-5-3-9/h2-5H,6-8H2,1H3
InChIKeyPBARSTDBOROGAH-UHFFFAOYSA-N
XLogP0.57
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate?
The IUPAC name of 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate (CID 89158313) is 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate.
What is the SMILES notation for 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate?
The canonical SMILES for 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate is CS(=O)(=O)OCCOCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate?
The InChIKey is PBARSTDBOROGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-15(11,12)14-7-6-13-8-9-2-4-10-5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate?
2-(pyridin-4-ylmethoxy)ethyl methanesulfonate has a molecular weight of 231.27 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethoxy)ethyl methanesulfonate is sourced from PubChem (CID 89158313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).