(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene

C18H14F3NO5S — CID 159229263

IUPAC(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene
SMILESO=C1CC(OS(=O)(=O)C(F)(F)F)C(=O)N1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C13H10.C5H4F3NO5S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;6-5(7,8)15(12,13)14-2-1-3(10)9-4(2)11/h1-8H,9H2;2H,1H2,(H,9,10,11)
InChIKeyKSRLNJLCOQZWHY-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.53
Rot. Bonds2

About (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene

(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene (PubChem CID 159229263) has the molecular formula C18H14F3NO5S and a molecular weight of 413.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene
PubChem CID159229263
Molecular FormulaC18H14F3NO5S
Molecular Weight413.37 g/mol
Exact Mass413.05
IUPAC Name(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene
SMILESO=C1CC(OS(=O)(=O)C(F)(F)F)C(=O)N1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C13H10.C5H4F3NO5S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;6-5(7,8)15(12,13)14-2-1-3(10)9-4(2)11/h1-8H,9H2;2H,1H2,(H,9,10,11)
InChIKeyKSRLNJLCOQZWHY-UHFFFAOYSA-N
XLogP2.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;hydrazine
CID 162208789
(2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate
CID 172689647
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene
CID 159153984
9H-fluorene;2,2,2-trifluoroethanesulfonic acid
CID 160817133
3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate
CID 107149907
(2,5-dioxopyrrolidin-3-yl) ethanesulfonate
CID 87067948
9H-fluorene;methanesulfonic acid
CID 172770963
[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 158373283
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
3-hydroperoxypyrrolidine-2,5-dione
CID 141263831
1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
CID 122480500

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene (CID 159229263) is (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene is O=C1CC(OS(=O)(=O)C(F)(F)F)C(=O)N1.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene?
The InChIKey is KSRLNJLCOQZWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C5H4F3NO5S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;6-5(7,8)15(12,13)14-2-1-3(10)9-4(2)11/h1-8H,9H2;2H,1H2,(H,9,10,11).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene?
(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene has a molecular weight of 413.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene is sourced from PubChem (CID 159229263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).