methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate

C17H15NO7S — CID 18724533

IUPACmethyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate
SMILESCOC(=O)c1ccccc1OS(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H15NO7S/c1-23-17(21)11-4-2-3-5-12(11)24-26(22)25-18-15(19)13-9-6-7-10(8-9)14(13)16(18)20/h2-7,9-10,13-14H,8H2,1H3
InChIKeyQILWWSABJCHQQA-UHFFFAOYSA-N
MW377.37 g/mol
LogP1.17
Rot. Bonds5

About methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate

methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate (PubChem CID 18724533) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate
PubChem CID18724533
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Namemethyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate
SMILESCOC(=O)c1ccccc1OS(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H15NO7S/c1-23-17(21)11-4-2-3-5-12(11)24-26(22)25-18-15(19)13-9-6-7-10(8-9)14(13)16(18)20/h2-7,9-10,13-14H,8H2,1H3
InChIKeyQILWWSABJCHQQA-UHFFFAOYSA-N
XLogP1.17
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate?
The IUPAC name of methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate (CID 18724533) is methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate.
What is the SMILES notation for methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate?
The canonical SMILES for methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate is COC(=O)c1ccccc1OS(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate?
The InChIKey is QILWWSABJCHQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-23-17(21)11-4-2-3-5-12(11)24-26(22)25-18-15(19)13-9-6-7-10(8-9)14(13)16(18)20/h2-7,9-10,13-14H,8H2,1H3.
What are the key properties of methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate?
methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate has a molecular weight of 377.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate is sourced from PubChem (CID 18724533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).