2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde

C17H20N2O8S — CID 162147311

IUPAC2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde
SMILESCS(=O)(=O)OCCOc1ccc(C=O)cn1.O=Cc1ccc(OCCO)nc1
InChIInChI=1S/C9H11NO5S.C8H9NO3/c1-16(12,13)15-5-4-14-9-3-2-8(7-11)6-10-9;10-3-4-12-8-2-1-7(6-11)5-9-8/h2-3,6-7H,4-5H2,1H3;1-2,5-6,10H,3-4H2
InChIKeyZKSPZHGNRWNQDF-UHFFFAOYSA-N
MW412.42 g/mol
LogP0.51
Rot. Bonds10

About 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde

2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde (PubChem CID 162147311) has the molecular formula C17H20N2O8S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde
PubChem CID162147311
Molecular FormulaC17H20N2O8S
Molecular Weight412.42 g/mol
Exact Mass412.09
IUPAC Name2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde
SMILESCS(=O)(=O)OCCOc1ccc(C=O)cn1.O=Cc1ccc(OCCO)nc1
InChIInChI=1S/C9H11NO5S.C8H9NO3/c1-16(12,13)15-5-4-14-9-3-2-8(7-11)6-10-9;10-3-4-12-8-2-1-7(6-11)5-9-8/h2-3,6-7H,4-5H2,1H3;1-2,5-6,10H,3-4H2
InChIKeyZKSPZHGNRWNQDF-UHFFFAOYSA-N
XLogP0.51
TPSA141.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde?
The IUPAC name of 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde (CID 162147311) is 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde?
The canonical SMILES for 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde is CS(=O)(=O)OCCOc1ccc(C=O)cn1.O=Cc1ccc(OCCO)nc1.
What is the InChIKey of 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde?
The InChIKey is ZKSPZHGNRWNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S.C8H9NO3/c1-16(12,13)15-5-4-14-9-3-2-8(7-11)6-10-9;10-3-4-12-8-2-1-7(6-11)5-9-8/h2-3,6-7H,4-5H2,1H3;1-2,5-6,10H,3-4H2.
What are the key properties of 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde?
2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde has a molecular weight of 412.42 g/mol, XLogP of 0.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-formyl-2-pyridinyl)oxy]ethyl methanesulfonate;6-(2-hydroxyethoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 162147311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).