2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione

C18H12F3NO4S — CID 175209910

IUPAC2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=C(F)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H12F3NO4S/c19-15(18(20,21)27(25,26)12-6-2-1-3-7-12)10-11-22-16(23)13-8-4-5-9-14(13)17(22)24/h1-10H,11H2
InChIKeyVVJLCTASDYDKOA-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.20
Rot. Bonds5

About 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione

2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione (PubChem CID 175209910) has the molecular formula C18H12F3NO4S and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione
PubChem CID175209910
Molecular FormulaC18H12F3NO4S
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Name2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=C(F)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H12F3NO4S/c19-15(18(20,21)27(25,26)12-6-2-1-3-7-12)10-11-22-16(23)13-8-4-5-9-14(13)17(22)24/h1-10H,11H2
InChIKeyVVJLCTASDYDKOA-UHFFFAOYSA-N
XLogP3.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione (CID 175209910) is 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC=C(F)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione?
The InChIKey is VVJLCTASDYDKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4S/c19-15(18(20,21)27(25,26)12-6-2-1-3-7-12)10-11-22-16(23)13-8-4-5-9-14(13)17(22)24/h1-10H,11H2.
What are the key properties of 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione?
2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione has a molecular weight of 395.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 175209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).