3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione

C27H19F2N2O6S2+ — CID 142285122

IUPAC3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione
SMILESO=C1c2ccccc2C(=O)c2[nH+]c(CS(=O)(=O)c3ccc(F)cc3)c(CS(=O)(=O)Cc3ccc(F)cc3)nc21
InChIInChI=1S/C27H18F2N2O6S2/c28-17-7-5-16(6-8-17)13-38(34,35)14-22-23(15-39(36,37)19-11-9-18(29)10-12-19)31-25-24(30-22)26(32)20-3-1-2-4-21(20)27(25)33/h1-12H,13-15H2/p+1
InChIKeyAABOXSIMELVJIL-UHFFFAOYSA-O
MW569.59 g/mol
LogP3.04
Rot. Bonds7

About 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione

3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione (PubChem CID 142285122) has the molecular formula C27H19F2N2O6S2+ and a molecular weight of 569.59 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione
PubChem CID142285122
Molecular FormulaC27H19F2N2O6S2+
Molecular Weight569.59 g/mol
Exact Mass569.06
IUPAC Name3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione
SMILESO=C1c2ccccc2C(=O)c2[nH+]c(CS(=O)(=O)c3ccc(F)cc3)c(CS(=O)(=O)Cc3ccc(F)cc3)nc21
InChIInChI=1S/C27H18F2N2O6S2/c28-17-7-5-16(6-8-17)13-38(34,35)14-22-23(15-39(36,37)19-11-9-18(29)10-12-19)31-25-24(30-22)26(32)20-3-1-2-4-21(20)27(25)33/h1-12H,13-15H2/p+1
InChIKeyAABOXSIMELVJIL-UHFFFAOYSA-O
XLogP3.04
TPSA129.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione (CID 142285122) is 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione is O=C1c2ccccc2C(=O)c2[nH+]c(CS(=O)(=O)c3ccc(F)cc3)c(CS(=O)(=O)Cc3ccc(F)cc3)nc21.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione?
The InChIKey is AABOXSIMELVJIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H18F2N2O6S2/c28-17-7-5-16(6-8-17)13-38(34,35)14-22-23(15-39(36,37)19-11-9-18(29)10-12-19)31-25-24(30-22)26(32)20-3-1-2-4-21(20)27(25)33/h1-12H,13-15H2/p+1.
What are the key properties of 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione?
3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione has a molecular weight of 569.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfonylmethyl]-2-[(4-fluorophenyl)sulfonylmethyl]benzo[g]quinoxalin-1-ium-5,10-dione is sourced from PubChem (CID 142285122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).