(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate

C10H15FO3S — CID 59480886

IUPAC(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate
SMILESCC12CCC(OS(C)(=O)=O)(C=C1F)CC2
InChIInChI=1S/C10H15FO3S/c1-9-3-5-10(6-4-9,7-8(9)11)14-15(2,12)13/h7H,3-6H2,1-2H3
InChIKeyNVQSURJIBCIGBL-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.15
Rot. Bonds2

About (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate

(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate (PubChem CID 59480886) has the molecular formula C10H15FO3S and a molecular weight of 234.29 g/mol. Its IUPAC name is (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate.

Molecular Properties

Compound Name(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate
PubChem CID59480886
Molecular FormulaC10H15FO3S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate
SMILESCC12CCC(OS(C)(=O)=O)(C=C1F)CC2
InChIInChI=1S/C10H15FO3S/c1-9-3-5-10(6-4-9,7-8(9)11)14-15(2,12)13/h7H,3-6H2,1-2H3
InChIKeyNVQSURJIBCIGBL-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate?
The IUPAC name of (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate (CID 59480886) is (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate.
What is the SMILES notation for (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate?
The canonical SMILES for (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate is CC12CCC(OS(C)(=O)=O)(C=C1F)CC2.
What is the InChIKey of (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate?
The InChIKey is NVQSURJIBCIGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO3S/c1-9-3-5-10(6-4-9,7-8(9)11)14-15(2,12)13/h7H,3-6H2,1-2H3.
What are the key properties of (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate?
(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate has a molecular weight of 234.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate is sourced from PubChem (CID 59480886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).