2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate

C20H15F2NO9S — CID 59172861

IUPAC2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H15F2NO9S/c1-11(2)18(26)30-9-10-31-19(27)20(21,22)33(28,29)32-23-16(24)13-7-3-5-12-6-4-8-14(15(12)13)17(23)25/h3-8H,1,9-10H2,2H3
InChIKeySHDWVDFCJXFLQQ-UHFFFAOYSA-N
MW483.40 g/mol
LogP1.95
Rot. Bonds8

About 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate

2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 59172861) has the molecular formula C20H15F2NO9S and a molecular weight of 483.40 g/mol. Its IUPAC name is 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID59172861
Molecular FormulaC20H15F2NO9S
Molecular Weight483.40 g/mol
Exact Mass483.04
IUPAC Name2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H15F2NO9S/c1-11(2)18(26)30-9-10-31-19(27)20(21,22)33(28,29)32-23-16(24)13-7-3-5-12-6-4-8-14(15(12)13)17(23)25/h3-8H,1,9-10H2,2H3
InChIKeySHDWVDFCJXFLQQ-UHFFFAOYSA-N
XLogP1.95
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate (CID 59172861) is 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is SHDWVDFCJXFLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO9S/c1-11(2)18(26)30-9-10-31-19(27)20(21,22)33(28,29)32-23-16(24)13-7-3-5-12-6-4-8-14(15(12)13)17(23)25/h3-8H,1,9-10H2,2H3.
What are the key properties of 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate?
2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 483.40 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59172861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).