(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate

C20H15F8NO6S — CID 118968512

IUPAC(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
SMILESCC(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C2=O
InChIInChI=1S/C20H15F8NO6S/c1-9(2)34-11-7-10-5-4-6-12-14(10)13(8-11)16(31)29(15(12)30)35-36(32,33)20(27,28)19(25,26)18(23,24)17(3,21)22/h4-9H,1-3H3
InChIKeyAKJSTWJFXRKXGC-UHFFFAOYSA-N
MW549.39 g/mol
LogP5.00
Rot. Bonds8

About (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate

(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate (PubChem CID 118968512) has the molecular formula C20H15F8NO6S and a molecular weight of 549.39 g/mol. Its IUPAC name is (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate.

Molecular Properties

Compound Name(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
PubChem CID118968512
Molecular FormulaC20H15F8NO6S
Molecular Weight549.39 g/mol
Exact Mass549.05
IUPAC Name(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
SMILESCC(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C2=O
InChIInChI=1S/C20H15F8NO6S/c1-9(2)34-11-7-10-5-4-6-12-14(10)13(8-11)16(31)29(15(12)30)35-36(32,33)20(27,28)19(25,26)18(23,24)17(3,21)22/h4-9H,1-3H3
InChIKeyAKJSTWJFXRKXGC-UHFFFAOYSA-N
XLogP5.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The IUPAC name of (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate (CID 118968512) is (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate.
What is the SMILES notation for (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The canonical SMILES for (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate is CC(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C2=O.
What is the InChIKey of (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The InChIKey is AKJSTWJFXRKXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F8NO6S/c1-9(2)34-11-7-10-5-4-6-12-14(10)13(8-11)16(31)29(15(12)30)35-36(32,33)20(27,28)19(25,26)18(23,24)17(3,21)22/h4-9H,1-3H3.
What are the key properties of (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate has a molecular weight of 549.39 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate is sourced from PubChem (CID 118968512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).