(3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate

C18H14F3NO5S — CID 14570039

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO5S/c19-18(20,21)14-7-4-8-15(11-14)28(25,26)27-22-16(23)10-13(17(22)24)9-12-5-2-1-3-6-12/h1-8,11,13H,9-10H2
InChIKeyUTXQNZQUPDPXIH-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.94
Rot. Bonds5

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate (PubChem CID 14570039) has the molecular formula C18H14F3NO5S and a molecular weight of 413.37 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate
PubChem CID14570039
Molecular FormulaC18H14F3NO5S
Molecular Weight413.37 g/mol
Exact Mass413.05
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO5S/c19-18(20,21)14-7-4-8-15(11-14)28(25,26)27-22-16(23)10-13(17(22)24)9-12-5-2-1-3-6-12/h1-8,11,13H,9-10H2
InChIKeyUTXQNZQUPDPXIH-UHFFFAOYSA-N
XLogP2.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate (CID 14570039) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate is O=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is UTXQNZQUPDPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO5S/c19-18(20,21)14-7-4-8-15(11-14)28(25,26)27-22-16(23)10-13(17(22)24)9-12-5-2-1-3-6-12/h1-8,11,13H,9-10H2.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 413.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 14570039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).