(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite

C13H6F3NO5S — CID 22947349

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)OC(F)(F)F
InChIInChI=1S/C13H6F3NO5S/c14-13(15,16)21-23(20)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
InChIKeyJIUWUZRQRLCFFY-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.48
Rot. Bonds3

About (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite

(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite (PubChem CID 22947349) has the molecular formula C13H6F3NO5S and a molecular weight of 345.25 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
PubChem CID22947349
Molecular FormulaC13H6F3NO5S
Molecular Weight345.25 g/mol
Exact Mass344.99
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)OC(F)(F)F
InChIInChI=1S/C13H6F3NO5S/c14-13(15,16)21-23(20)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
InChIKeyJIUWUZRQRLCFFY-UHFFFAOYSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Naphthalimide
CID 66491
Scriptaid
CID 5186
Naftalofos
CID 15148
N-Hydroxynaphthalimide
CID 82263
n,n-(1,8-naphthalyl)hydroxylamine sodium salt
CID 23689369
2-hydroxyisoquinoline-1,3(2H,4H)-dione
CID 514100
N-hydroxynaphthalimide triflate
CID 5102534
(1,3-Dioxobenzo[de]isoquinolin-2-yl) acetate
CID 304928
N-Aminonaphthalimide
CID 255057
2-hydroxy-6-(p-tolylmethyl)-4H-isoquinoline-1,3-dione
CID 118732914
6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
CID 118732915
6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
CID 118732919

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite (CID 22947349) is (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)OC(F)(F)F.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite?
The InChIKey is JIUWUZRQRLCFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO5S/c14-13(15,16)21-23(20)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite?
(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite has a molecular weight of 345.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite is sourced from PubChem (CID 22947349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).