methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate

C15H10O6S — CID 10495759

IUPACmethyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C15H10O6S/c1-20-15(17)13(16)9-5-4-7-11-14(9)22(18,19)12-8-3-2-6-10(12)21-11/h2-8H,1H3
InChIKeyPSKNNQURKCIASR-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.98
Rot. Bonds2

About methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate

methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate (PubChem CID 10495759) has the molecular formula C15H10O6S and a molecular weight of 318.31 g/mol. Its IUPAC name is methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate
PubChem CID10495759
Molecular FormulaC15H10O6S
Molecular Weight318.31 g/mol
Exact Mass318.02
IUPAC Namemethyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C15H10O6S/c1-20-15(17)13(16)9-5-4-7-11-14(9)22(18,19)12-8-3-2-6-10(12)21-11/h2-8H,1H3
InChIKeyPSKNNQURKCIASR-UHFFFAOYSA-N
XLogP1.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate (CID 10495759) is methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate is COC(=O)C(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate?
The InChIKey is PSKNNQURKCIASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O6S/c1-20-15(17)13(16)9-5-4-7-11-14(9)22(18,19)12-8-3-2-6-10(12)21-11/h2-8H,1H3.
What are the key properties of methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate?
methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate has a molecular weight of 318.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate is sourced from PubChem (CID 10495759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).