[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate

C27H26F3NO5S — CID 118423024

IUPAC[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESCCCCC(CC)Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C27H26F3NO5S/c1-3-5-7-17(4-2)16-18-10-15-23-24-21(18)8-6-9-22(24)25(32)31(26(23)33)36-37(34,35)20-13-11-19(12-14-20)27(28,29)30/h6,8-15,17H,3-5,7,16H2,1-2H3
InChIKeyRSNHSQDLGDBRCN-UHFFFAOYSA-N
MW533.57 g/mol
LogP6.53
Rot. Bonds9

About [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate

[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 118423024) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID118423024
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC Name[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESCCCCC(CC)Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C27H26F3NO5S/c1-3-5-7-17(4-2)16-18-10-15-23-24-21(18)8-6-9-22(24)25(32)31(26(23)33)36-37(34,35)20-13-11-19(12-14-20)27(28,29)30/h6,8-15,17H,3-5,7,16H2,1-2H3
InChIKeyRSNHSQDLGDBRCN-UHFFFAOYSA-N
XLogP6.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 56.53
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 [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate (CID 118423024) is [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate is CCCCC(CC)Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is RSNHSQDLGDBRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c1-3-5-7-17(4-2)16-18-10-15-23-24-21(18)8-6-9-22(24)25(32)31(26(23)33)36-37(34,35)20-13-11-19(12-14-20)27(28,29)30/h6,8-15,17H,3-5,7,16H2,1-2H3.
What are the key properties of [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate?
[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 533.57 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 118423024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).