2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate

C15H17NO5S — CID 142737103

IUPAC2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C15H17NO5S/c1-22(17,18)21-9-8-19-14-5-2-6-15(10-14)20-12-13-4-3-7-16-11-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyXDWWGIBIHDJXAE-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.02
Rot. Bonds8

About 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate

2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate (PubChem CID 142737103) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate
PubChem CID142737103
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C15H17NO5S/c1-22(17,18)21-9-8-19-14-5-2-6-15(10-14)20-12-13-4-3-7-16-11-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyXDWWGIBIHDJXAE-UHFFFAOYSA-N
XLogP2.02
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate (CID 142737103) is 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOc1cccc(OCc2cccnc2)c1.
What is the InChIKey of 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate?
The InChIKey is XDWWGIBIHDJXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-22(17,18)21-9-8-19-14-5-2-6-15(10-14)20-12-13-4-3-7-16-11-13/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate?
2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate has a molecular weight of 323.37 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 142737103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).