2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione

C17H9F7N2O4S — CID 19024248

IUPAC2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Nc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H9F7N2O4S/c18-15(19,16(20,21)22)17(23,24)31(29,30)10-7-5-9(6-8-10)25-26-13(27)11-3-1-2-4-12(11)14(26)28/h1-8,25H
InChIKeyQQKDPIFOFINTML-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione

2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione (PubChem CID 19024248) has the molecular formula C17H9F7N2O4S and a molecular weight of 470.32 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione
PubChem CID19024248
Molecular FormulaC17H9F7N2O4S
Molecular Weight470.32 g/mol
Exact Mass470.02
IUPAC Name2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Nc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H9F7N2O4S/c18-15(19,16(20,21)22)17(23,24)31(29,30)10-7-5-9(6-8-10)25-26-13(27)11-3-1-2-4-12(11)14(26)28/h1-8,25H
InChIKeyQQKDPIFOFINTML-UHFFFAOYSA-N
XLogP3.87
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione?
The IUPAC name of 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione (CID 19024248) is 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Nc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione?
The InChIKey is QQKDPIFOFINTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F7N2O4S/c18-15(19,16(20,21)22)17(23,24)31(29,30)10-7-5-9(6-8-10)25-26-13(27)11-3-1-2-4-12(11)14(26)28/h1-8,25H.
What are the key properties of 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione?
2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione has a molecular weight of 470.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)anilino]isoindole-1,3-dione is sourced from PubChem (CID 19024248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).