[3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C14H10F6N2O5S — CID 26529192

IUPAC[3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C14H10F6N2O5S/c1-21-6-10(11(23)22(2)12(21)24)28(25,26)27-9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6H,1-2H3
InChIKeyWATDBOZZDXHISP-UHFFFAOYSA-N
MW432.30 g/mol
LogP1.89
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 26529192) has the molecular formula C14H10F6N2O5S and a molecular weight of 432.30 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID26529192
Molecular FormulaC14H10F6N2O5S
Molecular Weight432.30 g/mol
Exact Mass432.02
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C14H10F6N2O5S/c1-21-6-10(11(23)22(2)12(21)24)28(25,26)27-9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6H,1-2H3
InChIKeyWATDBOZZDXHISP-UHFFFAOYSA-N
XLogP1.89
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 51.89
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 [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 26529192) is [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c1=O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is WATDBOZZDXHISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O5S/c1-21-6-10(11(23)22(2)12(21)24)28(25,26)27-9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6H,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
[3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 432.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 26529192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).