2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione

C18H6F5NO4S — CID 22098072

IUPAC2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione
SMILESO=C1c2ccc3ccccc3c2C(=O)N1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H6F5NO4S/c19-11-12(20)14(22)16(15(23)13(11)21)29(27,28)24-17(25)9-6-5-7-3-1-2-4-8(7)10(9)18(24)26/h1-6H
InChIKeyLWSXXJQMJQHTAK-UHFFFAOYSA-N
MW427.31 g/mol
LogP3.52
Rot. Bonds2

About 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione

2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione (PubChem CID 22098072) has the molecular formula C18H6F5NO4S and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione
PubChem CID22098072
Molecular FormulaC18H6F5NO4S
Molecular Weight427.31 g/mol
Exact Mass426.99
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione
SMILESO=C1c2ccc3ccccc3c2C(=O)N1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H6F5NO4S/c19-11-12(20)14(22)16(15(23)13(11)21)29(27,28)24-17(25)9-6-5-7-3-1-2-4-8(7)10(9)18(24)26/h1-6H
InChIKeyLWSXXJQMJQHTAK-UHFFFAOYSA-N
XLogP3.52
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione (CID 22098072) is 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione is O=C1c2ccc3ccccc3c2C(=O)N1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione?
The InChIKey is LWSXXJQMJQHTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F5NO4S/c19-11-12(20)14(22)16(15(23)13(11)21)29(27,28)24-17(25)9-6-5-7-3-1-2-4-8(7)10(9)18(24)26/h1-6H.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione?
2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione has a molecular weight of 427.31 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione is sourced from PubChem (CID 22098072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).