[1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid

C9H13NO8S2 — CID 19762817

IUPAC[1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid
SMILESCCn1c(O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)cc1=O
InChIInChI=1S/C9H13NO8S2/c1-2-10-8(11)3-6(4-19(13,14)15)7(9(10)12)5-20(16,17)18/h3,12H,2,4-5H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyXQYRJKDTOOHVPH-UHFFFAOYSA-N
MW327.34 g/mol
LogP-0.65
Rot. Bonds5

About [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid

[1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid (PubChem CID 19762817) has the molecular formula C9H13NO8S2 and a molecular weight of 327.34 g/mol. Its IUPAC name is [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid
PubChem CID19762817
Molecular FormulaC9H13NO8S2
Molecular Weight327.34 g/mol
Exact Mass327.01
IUPAC Name[1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid
SMILESCCn1c(O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)cc1=O
InChIInChI=1S/C9H13NO8S2/c1-2-10-8(11)3-6(4-19(13,14)15)7(9(10)12)5-20(16,17)18/h3,12H,2,4-5H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyXQYRJKDTOOHVPH-UHFFFAOYSA-N
XLogP-0.65
TPSA150.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid?
The IUPAC name of [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid (CID 19762817) is [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid?
The canonical SMILES for [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid is CCn1c(O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)cc1=O.
What is the InChIKey of [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid?
The InChIKey is XQYRJKDTOOHVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO8S2/c1-2-10-8(11)3-6(4-19(13,14)15)7(9(10)12)5-20(16,17)18/h3,12H,2,4-5H2,1H3,(H,13,14,15)(H,16,17,18).
What are the key properties of [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid?
[1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid has a molecular weight of 327.34 g/mol, XLogP of -0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-2-hydroxy-6-oxo-3-(sulfomethyl)-4-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 19762817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).