2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate

C12H19NO5S — CID 135153583

IUPAC2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate
SMILESCOCOCCc1ccc(CCOS(C)(=O)=O)nc1
InChIInChI=1S/C12H19NO5S/c1-16-10-17-7-5-11-3-4-12(13-9-11)6-8-18-19(2,14)15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyTXIXRHCBBKATIM-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.76
Rot. Bonds9

About 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate

2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate (PubChem CID 135153583) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate
PubChem CID135153583
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate
SMILESCOCOCCc1ccc(CCOS(C)(=O)=O)nc1
InChIInChI=1S/C12H19NO5S/c1-16-10-17-7-5-11-3-4-12(13-9-11)6-8-18-19(2,14)15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyTXIXRHCBBKATIM-UHFFFAOYSA-N
XLogP0.76
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate?
The IUPAC name of 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate (CID 135153583) is 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate is COCOCCc1ccc(CCOS(C)(=O)=O)nc1.
What is the InChIKey of 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate?
The InChIKey is TXIXRHCBBKATIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-16-10-17-7-5-11-3-4-12(13-9-11)6-8-18-19(2,14)15/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate?
2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate has a molecular weight of 289.35 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate is sourced from PubChem (CID 135153583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).