methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C12H12F2O9S — CID 58021686

IUPACmethyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)SOOO
InChIInChI=1S/C12H12F2O9S/c1-19-9(15)5-3-2-4-6(5)10(16)20-7(4)8(3)21-11(17)12(13,14)24-23-22-18/h3-8,18H,2H2,1H3
InChIKeyUYGKSCLRCGPTNF-UHFFFAOYSA-N
MW370.28 g/mol
LogP0.54
Rot. Bonds6

About methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58021686) has the molecular formula C12H12F2O9S and a molecular weight of 370.28 g/mol. Its IUPAC name is methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58021686
Molecular FormulaC12H12F2O9S
Molecular Weight370.28 g/mol
Exact Mass370.02
IUPAC Namemethyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)SOOO
InChIInChI=1S/C12H12F2O9S/c1-19-9(15)5-3-2-4-6(5)10(16)20-7(4)8(3)21-11(17)12(13,14)24-23-22-18/h3-8,18H,2H2,1H3
InChIKeyUYGKSCLRCGPTNF-UHFFFAOYSA-N
XLogP0.54
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58021686) is methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)SOOO.
What is the InChIKey of methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is UYGKSCLRCGPTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O9S/c1-19-9(15)5-3-2-4-6(5)10(16)20-7(4)8(3)21-11(17)12(13,14)24-23-22-18/h3-8,18H,2H2,1H3.
What are the key properties of methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 370.28 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58021686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).