(1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid

C6H9NO4S — CID 19047023

IUPAC(1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1=CN(O)CC=C1
InChIInChI=1S/C6H9NO4S/c8-7-3-1-2-6(4-7)5-12(9,10)11/h1-2,4,8H,3,5H2,(H,9,10,11)
InChIKeyBXHSUUXQUWMVMQ-UHFFFAOYSA-N
MW191.21 g/mol
LogP0.02
Rot. Bonds2

About (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid

(1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid (PubChem CID 19047023) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid
PubChem CID19047023
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name(1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1=CN(O)CC=C1
InChIInChI=1S/C6H9NO4S/c8-7-3-1-2-6(4-7)5-12(9,10)11/h1-2,4,8H,3,5H2,(H,9,10,11)
InChIKeyBXHSUUXQUWMVMQ-UHFFFAOYSA-N
XLogP0.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-2H-pyridin-5-yl)methanesulfonic acid?
The IUPAC name of (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid (CID 19047023) is (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid.
What is the SMILES notation for (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid?
The canonical SMILES for (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid is O=S(=O)(O)CC1=CN(O)CC=C1.
What is the InChIKey of (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid?
The InChIKey is BXHSUUXQUWMVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S/c8-7-3-1-2-6(4-7)5-12(9,10)11/h1-2,4,8H,3,5H2,(H,9,10,11).
What are the key properties of (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid?
(1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid has a molecular weight of 191.21 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2H-pyridin-5-yl)methanesulfonic acid is sourced from PubChem (CID 19047023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).