oxo(pyrimidin-2-yl)methanesulfonic acid

C5H4N2O4S — CID 175913184

IUPACoxo(pyrimidin-2-yl)methanesulfonic acid
SMILESO=C(c1ncccn1)S(=O)(=O)O
InChIInChI=1S/C5H4N2O4S/c8-5(12(9,10)11)4-6-2-1-3-7-4/h1-3H,(H,9,10,11)
InChIKeyLTSXCIZRELHEFB-UHFFFAOYSA-N
MW188.16 g/mol
LogP-0.50
Rot. Bonds1

About oxo(pyrimidin-2-yl)methanesulfonic acid

oxo(pyrimidin-2-yl)methanesulfonic acid (PubChem CID 175913184) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is oxo(pyrimidin-2-yl)methanesulfonic acid.

Molecular Properties

Compound Nameoxo(pyrimidin-2-yl)methanesulfonic acid
PubChem CID175913184
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Nameoxo(pyrimidin-2-yl)methanesulfonic acid
SMILESO=C(c1ncccn1)S(=O)(=O)O
InChIInChI=1S/C5H4N2O4S/c8-5(12(9,10)11)4-6-2-1-3-7-4/h1-3H,(H,9,10,11)
InChIKeyLTSXCIZRELHEFB-UHFFFAOYSA-N
XLogP-0.50
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one
CID 65098160
2-amino-1-pyrimidin-2-ylethanone;hydrochloride
CID 67547518
3-oxo-3-pyrimidin-2-ylpropanoic acid
CID 55266074
2-aminopyridin-3-ol;sulfuric acid
CID 67131253
bis(pyridin-2-ylsulfonyl)methanone
CID 129080912
N-methoxypyrimidine-2-carboxamide
CID 115635317
6-pyridin-2-ylpyridine-2-sulfonic acid
CID 15219955
N'-aminopyrimidine-2-carboximidamide;hydrochloride
CID 139228373
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060
3-methylpyridine-2-sulfonic acid
CID 2762782
dipyridin-2-ylmethanesulfonic acid
CID 11569476
copper;quinoline;sulfuric acid
CID 174956434

Frequently Asked Questions

What is the IUPAC name of oxo(pyrimidin-2-yl)methanesulfonic acid?
The IUPAC name of oxo(pyrimidin-2-yl)methanesulfonic acid (CID 175913184) is oxo(pyrimidin-2-yl)methanesulfonic acid.
What is the SMILES notation for oxo(pyrimidin-2-yl)methanesulfonic acid?
The canonical SMILES for oxo(pyrimidin-2-yl)methanesulfonic acid is O=C(c1ncccn1)S(=O)(=O)O.
What is the InChIKey of oxo(pyrimidin-2-yl)methanesulfonic acid?
The InChIKey is LTSXCIZRELHEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c8-5(12(9,10)11)4-6-2-1-3-7-4/h1-3H,(H,9,10,11).
What are the key properties of oxo(pyrimidin-2-yl)methanesulfonic acid?
oxo(pyrimidin-2-yl)methanesulfonic acid has a molecular weight of 188.16 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxo(pyrimidin-2-yl)methanesulfonic acid is sourced from PubChem (CID 175913184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).