4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one

C11H10N2O3S — CID 135966554

IUPAC4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one
SMILESCc1ccc(S(=O)(=O)c2cc(=O)[nH]cn2)cc1
InChIInChI=1S/C11H10N2O3S/c1-8-2-4-9(5-3-8)17(15,16)11-6-10(14)12-7-13-11/h2-7H,1H3,(H,12,13,14)
InChIKeyWATZHRMHRSNFJC-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.91
Rot. Bonds2

About 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one

4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one (PubChem CID 135966554) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one
PubChem CID135966554
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one
SMILESCc1ccc(S(=O)(=O)c2cc(=O)[nH]cn2)cc1
InChIInChI=1S/C11H10N2O3S/c1-8-2-4-9(5-3-8)17(15,16)11-6-10(14)12-7-13-11/h2-7H,1H3,(H,12,13,14)
InChIKeyWATZHRMHRSNFJC-UHFFFAOYSA-N
XLogP0.91
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one (CID 135966554) is 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one is Cc1ccc(S(=O)(=O)c2cc(=O)[nH]cn2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one?
The InChIKey is WATZHRMHRSNFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-8-2-4-9(5-3-8)17(15,16)11-6-10(14)12-7-13-11/h2-7H,1H3,(H,12,13,14).
What are the key properties of 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one?
4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one has a molecular weight of 250.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135966554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).