[6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate

C14H15NO4S — CID 90419547

IUPAC[6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(CO)n2)cc1
InChIInChI=1S/C14H15NO4S/c1-11-5-7-14(8-6-11)20(17,18)19-10-13-4-2-3-12(9-16)15-13/h2-8,16H,9-10H2,1H3
InChIKeyAMZYDVWXQKGZOU-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.79
Rot. Bonds5

About [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate

[6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate (PubChem CID 90419547) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate
PubChem CID90419547
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name[6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(CO)n2)cc1
InChIInChI=1S/C14H15NO4S/c1-11-5-7-14(8-6-11)20(17,18)19-10-13-4-2-3-12(9-16)15-13/h2-8,16H,9-10H2,1H3
InChIKeyAMZYDVWXQKGZOU-UHFFFAOYSA-N
XLogP1.79
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate (CID 90419547) is [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cccc(CO)n2)cc1.
What is the InChIKey of [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The InChIKey is AMZYDVWXQKGZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-11-5-7-14(8-6-11)20(17,18)19-10-13-4-2-3-12(9-16)15-13/h2-8,16H,9-10H2,1H3.
What are the key properties of [6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate?
[6-(hydroxymethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate has a molecular weight of 293.34 g/mol, XLogP of 1.79, 5 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 4-methylbenzenesulfonate is sourced from PubChem (CID 90419547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).