(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate

C16H20N2O5S — CID 7475329

IUPAC(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1cc(C)c(OS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)c(C)c1
InChIInChI=1S/C16H20N2O5S/c1-9-7-10(2)13(11(3)8-9)23-24(21,22)14-12(4)17(5)16(20)18(6)15(14)19/h7-8H,1-6H3
InChIKeyKPAYTBYQCCOVSU-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.09
Rot. Bonds3

About (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate

(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (PubChem CID 7475329) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
PubChem CID7475329
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1cc(C)c(OS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)c(C)c1
InChIInChI=1S/C16H20N2O5S/c1-9-7-10(2)13(11(3)8-9)23-24(21,22)14-12(4)17(5)16(20)18(6)15(14)19/h7-8H,1-6H3
InChIKeyKPAYTBYQCCOVSU-UHFFFAOYSA-N
XLogP1.09
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The IUPAC name of (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (CID 7475329) is (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is Cc1cc(C)c(OS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The InChIKey is KPAYTBYQCCOVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-9-7-10(2)13(11(3)8-9)23-24(21,22)14-12(4)17(5)16(20)18(6)15(14)19/h7-8H,1-6H3.
What are the key properties of (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate has a molecular weight of 352.41 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).