[3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate

C14H13F3N2O5S — CID 7475316

IUPAC[3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1c(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H13F3N2O5S/c1-8-11(12(20)19(3)13(21)18(8)2)25(22,23)24-10-6-4-5-9(7-10)14(15,16)17/h4-7H,1-3H3
InChIKeyCCQCPGFRRPYWPS-UHFFFAOYSA-N
MW378.33 g/mol
LogP1.18
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate

[3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (PubChem CID 7475316) has the molecular formula C14H13F3N2O5S and a molecular weight of 378.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
PubChem CID7475316
Molecular FormulaC14H13F3N2O5S
Molecular Weight378.33 g/mol
Exact Mass378.05
IUPAC Name[3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1c(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H13F3N2O5S/c1-8-11(12(20)19(3)13(21)18(8)2)25(22,23)24-10-6-4-5-9(7-10)14(15,16)17/h4-7H,1-3H3
InChIKeyCCQCPGFRRPYWPS-UHFFFAOYSA-N
XLogP1.18
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.18
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 [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (CID 7475316) is [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is Cc1c(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The InChIKey is CCQCPGFRRPYWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O5S/c1-8-11(12(20)19(3)13(21)18(8)2)25(22,23)24-10-6-4-5-9(7-10)14(15,16)17/h4-7H,1-3H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
[3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate has a molecular weight of 378.33 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).