2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate

C10H5F5N2O3S — CID 56608066

IUPAC2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1ccc2nc(F)c(F)nc2c1
InChIInChI=1S/C10H5F5N2O3S/c11-8-9(12)17-7-3-5(1-2-6(7)16-8)21(18,19)20-4-10(13,14)15/h1-3H,4H2
InChIKeyGZZKBONNUJKSNM-UHFFFAOYSA-N
MW328.22 g/mol
LogP2.18
Rot. Bonds3

About 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate

2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate (PubChem CID 56608066) has the molecular formula C10H5F5N2O3S and a molecular weight of 328.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate
PubChem CID56608066
Molecular FormulaC10H5F5N2O3S
Molecular Weight328.22 g/mol
Exact Mass327.99
IUPAC Name2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1ccc2nc(F)c(F)nc2c1
InChIInChI=1S/C10H5F5N2O3S/c11-8-9(12)17-7-3-5(1-2-6(7)16-8)21(18,19)20-4-10(13,14)15/h1-3H,4H2
InChIKeyGZZKBONNUJKSNM-UHFFFAOYSA-N
XLogP2.18
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate (CID 56608066) is 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate is O=S(=O)(OCC(F)(F)F)c1ccc2nc(F)c(F)nc2c1.
What is the InChIKey of 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate?
The InChIKey is GZZKBONNUJKSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5N2O3S/c11-8-9(12)17-7-3-5(1-2-6(7)16-8)21(18,19)20-4-10(13,14)15/h1-3H,4H2.
What are the key properties of 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate?
2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate has a molecular weight of 328.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate is sourced from PubChem (CID 56608066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).