phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C12H12N2O5S — CID 7197007

IUPACphenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C12H12N2O5S/c1-13-8-10(11(15)14(2)12(13)16)20(17,18)19-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyQJDFIELPDVVWKB-UHFFFAOYSA-N
MW296.30 g/mol
LogP-0.15
Rot. Bonds3

About phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7197007) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Namephenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7197007
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Namephenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C12H12N2O5S/c1-13-8-10(11(15)14(2)12(13)16)20(17,18)19-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyQJDFIELPDVVWKB-UHFFFAOYSA-N
XLogP-0.15
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.15
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 phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7197007) is phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)Oc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is QJDFIELPDVVWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-13-8-10(11(15)14(2)12(13)16)20(17,18)19-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 296.30 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7197007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).