hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid

C7H9NO4S — CID 119093962

IUPAChydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid
SMILESCc1cccc(C(O)S(=O)(=O)O)n1
InChIInChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)
InChIKeyZSPWGKQKQVEVJO-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.27
Rot. Bonds2

About hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid

hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid (PubChem CID 119093962) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Namehydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid
PubChem CID119093962
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Namehydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid
SMILESCc1cccc(C(O)S(=O)(=O)O)n1
InChIInChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)
InChIKeyZSPWGKQKQVEVJO-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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Frequently Asked Questions

What is the IUPAC name of hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid?
The IUPAC name of hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid (CID 119093962) is hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid.
What is the SMILES notation for hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid?
The canonical SMILES for hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid is Cc1cccc(C(O)S(=O)(=O)O)n1.
What is the InChIKey of hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid?
The InChIKey is ZSPWGKQKQVEVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12).
What are the key properties of hydroxy-(6-methyl-2-pyridinyl)methanesulfonic acid?
hydroxy-(6-methyl-2-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-(6-methyl-2-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 119093962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).