(3-hydroxy-2-pyridinyl)methanesulfonic acid

C6H7NO4S — CID 22931545

IUPAC(3-hydroxy-2-pyridinyl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ncccc1O
InChIInChI=1S/C6H7NO4S/c8-6-2-1-3-7-5(6)4-12(9,10)11/h1-3,8H,4H2,(H,9,10,11)
InChIKeyWKYVOAFSDBYTJP-UHFFFAOYSA-N
MW189.19 g/mol
LogP0.17
Rot. Bonds2

About (3-hydroxy-2-pyridinyl)methanesulfonic acid

(3-hydroxy-2-pyridinyl)methanesulfonic acid (PubChem CID 22931545) has the molecular formula C6H7NO4S and a molecular weight of 189.19 g/mol. Its IUPAC name is (3-hydroxy-2-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Name(3-hydroxy-2-pyridinyl)methanesulfonic acid
PubChem CID22931545
Molecular FormulaC6H7NO4S
Molecular Weight189.19 g/mol
Exact Mass189.01
IUPAC Name(3-hydroxy-2-pyridinyl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ncccc1O
InChIInChI=1S/C6H7NO4S/c8-6-2-1-3-7-5(6)4-12(9,10)11/h1-3,8H,4H2,(H,9,10,11)
InChIKeyWKYVOAFSDBYTJP-UHFFFAOYSA-N
XLogP0.17
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.17
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 (3-hydroxy-2-pyridinyl)methanesulfonic acid?
The IUPAC name of (3-hydroxy-2-pyridinyl)methanesulfonic acid (CID 22931545) is (3-hydroxy-2-pyridinyl)methanesulfonic acid.
What is the SMILES notation for (3-hydroxy-2-pyridinyl)methanesulfonic acid?
The canonical SMILES for (3-hydroxy-2-pyridinyl)methanesulfonic acid is O=S(=O)(O)Cc1ncccc1O.
What is the InChIKey of (3-hydroxy-2-pyridinyl)methanesulfonic acid?
The InChIKey is WKYVOAFSDBYTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4S/c8-6-2-1-3-7-5(6)4-12(9,10)11/h1-3,8H,4H2,(H,9,10,11).
What are the key properties of (3-hydroxy-2-pyridinyl)methanesulfonic acid?
(3-hydroxy-2-pyridinyl)methanesulfonic acid has a molecular weight of 189.19 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 22931545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).