hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid

C7H9NO4S — CID 119081791

IUPAChydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid
SMILESCc1cncc(C(O)S(=O)(=O)O)c1
InChIInChI=1S/C7H9NO4S/c1-5-2-6(4-8-3-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)
InChIKeyNYLUAVLGNDZOBG-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.27
Rot. Bonds2

About hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid

hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid (PubChem CID 119081791) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Namehydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid
PubChem CID119081791
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Namehydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid
SMILESCc1cncc(C(O)S(=O)(=O)O)c1
InChIInChI=1S/C7H9NO4S/c1-5-2-6(4-8-3-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)
InChIKeyNYLUAVLGNDZOBG-UHFFFAOYSA-N
XLogP0.27
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.27
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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Related Compounds

1-(5-methyl-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 105082567
1-(5-methyl-3-pyridinyl)butane-1,4-diol
CID 106677884
2-methyl-1-(5-methyl-3-pyridinyl)prop-2-en-1-ol
CID 105110452
(5-methyl-3-pyridinyl)-pyridin-4-ylmethanol
CID 115373622
1-(5-methyl-3-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114984298
(5-methyl-3-pyridinyl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115827962
bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid
CID 173199779
(5-methyl-3-pyridinyl)-(4-methyl-1,3-thiazol-2-yl)methanol
CID 104769478
2-methoxy-2-methyl-1-(5-methyl-3-pyridinyl)propan-1-ol
CID 115374188
2-(dimethylamino)-2-methyl-1-(5-methyl-3-pyridinyl)propan-1-ol
CID 115374166
hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid
CID 103574351
(5-methyl-3-pyridinyl)-(3-methylsulfonylcyclohexyl)methanol
CID 105114882

Frequently Asked Questions

What is the IUPAC name of hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid?
The IUPAC name of hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid (CID 119081791) is hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid.
What is the SMILES notation for hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid?
The canonical SMILES for hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid is Cc1cncc(C(O)S(=O)(=O)O)c1.
What is the InChIKey of hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid?
The InChIKey is NYLUAVLGNDZOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-5-2-6(4-8-3-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12).
What are the key properties of hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid?
hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid has a molecular weight of 203.22 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 119081791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).