6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid

C10H8N2O4S — CID 151172455

IUPAC6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid
SMILESO=c1cc(-c2ccccc2)nc(S(=O)(=O)O)[nH]1
InChIInChI=1S/C10H8N2O4S/c13-9-6-8(7-4-2-1-3-5-7)11-10(12-9)17(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyNCOKNMBBYAGCII-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.68
Rot. Bonds2

About 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid

6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid (PubChem CID 151172455) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid.

Molecular Properties

Compound Name6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid
PubChem CID151172455
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid
SMILESO=c1cc(-c2ccccc2)nc(S(=O)(=O)O)[nH]1
InChIInChI=1S/C10H8N2O4S/c13-9-6-8(7-4-2-1-3-5-7)11-10(12-9)17(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyNCOKNMBBYAGCII-UHFFFAOYSA-N
XLogP0.68
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.68
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

2,4-diphenyl-1H-pyrimidin-6-one
CID 135475560
2-(hydroxyamino)-4-phenyl-1H-pyrimidin-6-one
CID 135421720
2-(methylaminomethyl)-4-phenyl-1H-pyrimidin-6-one
CID 135577957
N-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
CID 135590630
2-(4-hydroxyanilino)-4-phenyl-1H-pyrimidin-6-one
CID 135460740
2-naphthalen-2-yl-4-phenyl-1H-pyrimidin-6-one
CID 135932128
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 135848229
formaldehyde;4-phenyl-1H-benzimidazole-2-sulfonic acid
CID 162190572
potassium;4-phenyl-1H-benzimidazole-2-sulfonic acid;hydroxide
CID 163653698
2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 137010360
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-phenyl-1H-pyrimidin-6-one
CID 168704019

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid?
The IUPAC name of 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid (CID 151172455) is 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid.
What is the SMILES notation for 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid?
The canonical SMILES for 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid is O=c1cc(-c2ccccc2)nc(S(=O)(=O)O)[nH]1.
What is the InChIKey of 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid?
The InChIKey is NCOKNMBBYAGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-9-6-8(7-4-2-1-3-5-7)11-10(12-9)17(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16).
What are the key properties of 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid?
6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid has a molecular weight of 252.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid is sourced from PubChem (CID 151172455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).