[6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate

C8H11NO4S — CID 118504029

IUPAC[6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(CO)n1
InChIInChI=1S/C8H11NO4S/c1-14(11,12)13-6-8-4-2-3-7(5-10)9-8/h2-4,10H,5-6H2,1H3
InChIKeyMOXUASTYKQLKCZ-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.05
Rot. Bonds4

About [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate

[6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate (PubChem CID 118504029) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate
PubChem CID118504029
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name[6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(CO)n1
InChIInChI=1S/C8H11NO4S/c1-14(11,12)13-6-8-4-2-3-7(5-10)9-8/h2-4,10H,5-6H2,1H3
InChIKeyMOXUASTYKQLKCZ-UHFFFAOYSA-N
XLogP0.05
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate?
The IUPAC name of [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate (CID 118504029) is [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate is CS(=O)(=O)OCc1cccc(CO)n1.
What is the InChIKey of [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate?
The InChIKey is MOXUASTYKQLKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-14(11,12)13-6-8-4-2-3-7(5-10)9-8/h2-4,10H,5-6H2,1H3.
What are the key properties of [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate?
[6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate has a molecular weight of 217.25 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 118504029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).