(2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate

C14H8F2N2O5S — CID 55512724

IUPAC(2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
SMILESO=c1[nH]c2ccc(S(=O)(=O)Oc3ccc(F)cc3F)cc2[nH]c1=O
InChIInChI=1S/C14H8F2N2O5S/c15-7-1-4-12(9(16)5-7)23-24(21,22)8-2-3-10-11(6-8)18-14(20)13(19)17-10/h1-6H,(H,17,19)(H,18,20)
InChIKeyWPSXGCYITMIPLJ-UHFFFAOYSA-N
MW354.29 g/mol
LogP1.26
Rot. Bonds3

About (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate

(2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate (PubChem CID 55512724) has the molecular formula C14H8F2N2O5S and a molecular weight of 354.29 g/mol. Its IUPAC name is (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
PubChem CID55512724
Molecular FormulaC14H8F2N2O5S
Molecular Weight354.29 g/mol
Exact Mass354.01
IUPAC Name(2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
SMILESO=c1[nH]c2ccc(S(=O)(=O)Oc3ccc(F)cc3F)cc2[nH]c1=O
InChIInChI=1S/C14H8F2N2O5S/c15-7-1-4-12(9(16)5-7)23-24(21,22)8-2-3-10-11(6-8)18-14(20)13(19)17-10/h1-6H,(H,17,19)(H,18,20)
InChIKeyWPSXGCYITMIPLJ-UHFFFAOYSA-N
XLogP1.26
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate?
The IUPAC name of (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate (CID 55512724) is (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate.
What is the SMILES notation for (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate?
The canonical SMILES for (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate is O=c1[nH]c2ccc(S(=O)(=O)Oc3ccc(F)cc3F)cc2[nH]c1=O.
What is the InChIKey of (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate?
The InChIKey is WPSXGCYITMIPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O5S/c15-7-1-4-12(9(16)5-7)23-24(21,22)8-2-3-10-11(6-8)18-14(20)13(19)17-10/h1-6H,(H,17,19)(H,18,20).
What are the key properties of (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate?
(2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate has a molecular weight of 354.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate is sourced from PubChem (CID 55512724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).