isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid

C14H6F5NO5S — CID 88962172

IUPACisoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESO=C1NC(=O)c2ccccc21.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5NO2.C6HF5O3S/c10-7-5-3-1-2-4-6(5)8(11)9-7;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-4H,(H,9,10,11);(H,12,13,14)
InChIKeyLDTHGGSAQGHLKC-UHFFFAOYSA-N
MW395.26 g/mol
LogP2.20
Rot. Bonds1

About isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid

isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid (PubChem CID 88962172) has the molecular formula C14H6F5NO5S and a molecular weight of 395.26 g/mol. Its IUPAC name is isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid.

Molecular Properties

Compound Nameisoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
PubChem CID88962172
Molecular FormulaC14H6F5NO5S
Molecular Weight395.26 g/mol
Exact Mass394.99
IUPAC Nameisoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESO=C1NC(=O)c2ccccc21.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5NO2.C6HF5O3S/c10-7-5-3-1-2-4-6(5)8(11)9-7;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-4H,(H,9,10,11);(H,12,13,14)
InChIKeyLDTHGGSAQGHLKC-UHFFFAOYSA-N
XLogP2.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The IUPAC name of isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid (CID 88962172) is isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid.
What is the SMILES notation for isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The canonical SMILES for isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid is O=C1NC(=O)c2ccccc21.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The InChIKey is LDTHGGSAQGHLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C6HF5O3S/c10-7-5-3-1-2-4-6(5)8(11)9-7;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-4H,(H,9,10,11);(H,12,13,14).
What are the key properties of isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid?
isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid has a molecular weight of 395.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid is sourced from PubChem (CID 88962172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).