(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate

C27H22F3NO5S — CID 122533822

IUPAC(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate
SMILESCCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C27H22F3NO5S/c1-2-3-4-5-6-7-10-18-15-16-23-24-21(18)13-9-14-22(24)25(32)31(26(23)33)36-37(34,35)20-12-8-11-19(17-20)27(28,29)30/h8-9,11-17H,2-6H2,1H3
InChIKeyVWVQUKBGVQICGV-UHFFFAOYSA-N
MW529.54 g/mol
LogP6.10
Rot. Bonds7

About (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate

(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate (PubChem CID 122533822) has the molecular formula C27H22F3NO5S and a molecular weight of 529.54 g/mol. Its IUPAC name is (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate
PubChem CID122533822
Molecular FormulaC27H22F3NO5S
Molecular Weight529.54 g/mol
Exact Mass529.12
IUPAC Name(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate
SMILESCCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C27H22F3NO5S/c1-2-3-4-5-6-7-10-18-15-16-23-24-21(18)13-9-14-22(24)25(32)31(26(23)33)36-37(34,35)20-12-8-11-19(17-20)27(28,29)30/h8-9,11-17H,2-6H2,1H3
InChIKeyVWVQUKBGVQICGV-UHFFFAOYSA-N
XLogP6.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
buta-1,3-diene;ethane;formaldehyde;(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563386
[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122642327
[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122533848
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane
CID 145156636
CID 161424204
CID 161424204
3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
CID 160906990
2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione
CID 162608149
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
CID 153301258

Frequently Asked Questions

What is the IUPAC name of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate (CID 122533822) is (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate is CCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1cccc(C(F)(F)F)c1)C2=O.
What is the InChIKey of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is VWVQUKBGVQICGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO5S/c1-2-3-4-5-6-7-10-18-15-16-23-24-21(18)13-9-14-22(24)25(32)31(26(23)33)36-37(34,35)20-12-8-11-19(17-20)27(28,29)30/h8-9,11-17H,2-6H2,1H3.
What are the key properties of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate?
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 529.54 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 122533822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).