[5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate

C27H26F3NO5S — CID 134358879

IUPAC[5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESCCCCC(CC)Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C27H26F3NO5S/c1-3-5-7-17(4-2)14-18-15-19-8-6-9-22-24(19)23(16-18)26(33)31(25(22)32)36-37(34,35)21-12-10-20(11-13-21)27(28,29)30/h6,8-13,15-17H,3-5,7,14H2,1-2H3
InChIKeyVMCUMSCBLQPUCW-UHFFFAOYSA-N
MW533.57 g/mol
LogP6.53
Rot. Bonds9

About [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate

[5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 134358879) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID134358879
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC Name[5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESCCCCC(CC)Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C27H26F3NO5S/c1-3-5-7-17(4-2)14-18-15-19-8-6-9-22-24(19)23(16-18)26(33)31(25(22)32)36-37(34,35)21-12-10-20(11-13-21)27(28,29)30/h6,8-13,15-17H,3-5,7,14H2,1-2H3
InChIKeyVMCUMSCBLQPUCW-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 [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate (CID 134358879) is [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate is CCCCC(CC)Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is VMCUMSCBLQPUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c1-3-5-7-17(4-2)14-18-15-19-8-6-9-22-24(19)23(16-18)26(33)31(25(22)32)36-37(34,35)21-12-10-20(11-13-21)27(28,29)30/h6,8-13,15-17H,3-5,7,14H2,1-2H3.
What are the key properties of [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate?
[5-(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 [5-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 134358879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).