3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one

C10H15FO5S — CID 59547563

IUPAC3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one
SMILESCC(F)(COC1C(=O)C2CCC1C2)SOOO
InChIInChI=1S/C10H15FO5S/c1-10(11,17-16-15-13)5-14-9-7-3-2-6(4-7)8(9)12/h6-7,9,13H,2-5H2,1H3
InChIKeyHALSBVUWFUVVJE-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.13
Rot. Bonds6

About 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one

3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one (PubChem CID 59547563) has the molecular formula C10H15FO5S and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one
PubChem CID59547563
Molecular FormulaC10H15FO5S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC Name3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one
SMILESCC(F)(COC1C(=O)C2CCC1C2)SOOO
InChIInChI=1S/C10H15FO5S/c1-10(11,17-16-15-13)5-14-9-7-3-2-6(4-7)8(9)12/h6-7,9,13H,2-5H2,1H3
InChIKeyHALSBVUWFUVVJE-UHFFFAOYSA-N
XLogP2.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one (CID 59547563) is 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one is CC(F)(COC1C(=O)C2CCC1C2)SOOO.
What is the InChIKey of 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one?
The InChIKey is HALSBVUWFUVVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO5S/c1-10(11,17-16-15-13)5-14-9-7-3-2-6(4-7)8(9)12/h6-7,9,13H,2-5H2,1H3.
What are the key properties of 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one?
3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one has a molecular weight of 266.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 59547563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).