2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

C28H16F6N2O6S2 — CID 138699190

IUPAC2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
SMILESO=C1c2ccccc2C(=O)c2nc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)c(CS(=O)(=O)c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C28H16F6N2O6S2/c29-27(30,31)15-5-3-7-17(11-15)43(39,40)13-21-22(14-44(41,42)18-8-4-6-16(12-18)28(32,33)34)36-24-23(35-21)25(37)19-9-1-2-10-20(19)26(24)38/h1-12H,13-14H2
InChIKeyYAGFJPYQRCXFCL-UHFFFAOYSA-N
MW654.57 g/mol
LogP5.24
Rot. Bonds6

About 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (PubChem CID 138699190) has the molecular formula C28H16F6N2O6S2 and a molecular weight of 654.57 g/mol. Its IUPAC name is 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.

Molecular Properties

Compound Name2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
PubChem CID138699190
Molecular FormulaC28H16F6N2O6S2
Molecular Weight654.57 g/mol
Exact Mass654.04
IUPAC Name2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
SMILESO=C1c2ccccc2C(=O)c2nc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)c(CS(=O)(=O)c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C28H16F6N2O6S2/c29-27(30,31)15-5-3-7-17(11-15)43(39,40)13-21-22(14-44(41,42)18-8-4-6-16(12-18)28(32,33)34)36-24-23(35-21)25(37)19-9-1-2-10-20(19)26(24)38/h1-12H,13-14H2
InChIKeyYAGFJPYQRCXFCL-UHFFFAOYSA-N
XLogP5.24
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The IUPAC name of 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (CID 138699190) is 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.
What is the SMILES notation for 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The canonical SMILES for 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is O=C1c2ccccc2C(=O)c2nc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)c(CS(=O)(=O)c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The InChIKey is YAGFJPYQRCXFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N2O6S2/c29-27(30,31)15-5-3-7-17(11-15)43(39,40)13-21-22(14-44(41,42)18-8-4-6-16(12-18)28(32,33)34)36-24-23(35-21)25(37)19-9-1-2-10-20(19)26(24)38/h1-12H,13-14H2.
What are the key properties of 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione has a molecular weight of 654.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[3-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is sourced from PubChem (CID 138699190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).