(3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C14H14N2O6S — CID 7197011

IUPAC(3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C14H14N2O6S/c1-9(17)10-5-4-6-11(7-10)22-23(20,21)12-8-15(2)14(19)16(3)13(12)18/h4-8H,1-3H3
InChIKeyXGHHAKHCJCQUPG-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.05
Rot. Bonds4

About (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

(3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7197011) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7197011
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name(3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C14H14N2O6S/c1-9(17)10-5-4-6-11(7-10)22-23(20,21)12-8-15(2)14(19)16(3)13(12)18/h4-8H,1-3H3
InChIKeyXGHHAKHCJCQUPG-UHFFFAOYSA-N
XLogP0.05
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7197011) is (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is CC(=O)c1cccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is XGHHAKHCJCQUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-9(17)10-5-4-6-11(7-10)22-23(20,21)12-8-15(2)14(19)16(3)13(12)18/h4-8H,1-3H3.
What are the key properties of (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 338.34 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7197011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).