methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate

C10H10O5S — CID 87837888

IUPACmethyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate
SMILESCOC(=O)CCc1cc2ccc1S(=O)(=O)O2
InChIInChI=1S/C10H10O5S/c1-14-10(11)5-2-7-6-8-3-4-9(7)16(12,13)15-8/h3-4,6H,2,5H2,1H3
InChIKeyHFEPUPNAODCSAW-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.87
Rot. Bonds3

About methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate

methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate (PubChem CID 87837888) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate
PubChem CID87837888
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Namemethyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate
SMILESCOC(=O)CCc1cc2ccc1S(=O)(=O)O2
InChIInChI=1S/C10H10O5S/c1-14-10(11)5-2-7-6-8-3-4-9(7)16(12,13)15-8/h3-4,6H,2,5H2,1H3
InChIKeyHFEPUPNAODCSAW-UHFFFAOYSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate?
The IUPAC name of methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate (CID 87837888) is methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate.
What is the SMILES notation for methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate?
The canonical SMILES for methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate is COC(=O)CCc1cc2ccc1S(=O)(=O)O2.
What is the InChIKey of methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate?
The InChIKey is HFEPUPNAODCSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-14-10(11)5-2-7-6-8-3-4-9(7)16(12,13)15-8/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate?
methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate has a molecular weight of 242.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dioxo-2-oxa-3λ6-thiabicyclo[2.2.2]octa-1(6),4,7-trien-5-yl)propanoate is sourced from PubChem (CID 87837888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).