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

C10H14F2O3S — CID 59480860

IUPAC(2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate
SMILESCC12CCC(OS(C)(=O)=O)(CC1)C(F)=C2F
InChIInChI=1S/C10H14F2O3S/c1-9-3-5-10(6-4-9,8(12)7(9)11)15-16(2,13)14/h3-6H2,1-2H3
InChIKeyPSKITLRCRZZBPK-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.45
Rot. Bonds2

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

(2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate (PubChem CID 59480860) has the molecular formula C10H14F2O3S and a molecular weight of 252.28 g/mol. Its IUPAC name is (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate.

Molecular Properties

Compound Name(2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate
PubChem CID59480860
Molecular FormulaC10H14F2O3S
Molecular Weight252.28 g/mol
Exact Mass252.06
IUPAC Name(2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate
SMILESCC12CCC(OS(C)(=O)=O)(CC1)C(F)=C2F
InChIInChI=1S/C10H14F2O3S/c1-9-3-5-10(6-4-9,8(12)7(9)11)15-16(2,13)14/h3-6H2,1-2H3
InChIKeyPSKITLRCRZZBPK-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.45
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 (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate?
The IUPAC name of (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate (CID 59480860) is (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate.
What is the SMILES notation for (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate?
The canonical SMILES for (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate is CC12CCC(OS(C)(=O)=O)(CC1)C(F)=C2F.
What is the InChIKey of (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate?
The InChIKey is PSKITLRCRZZBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O3S/c1-9-3-5-10(6-4-9,8(12)7(9)11)15-16(2,13)14/h3-6H2,1-2H3.
What are the key properties of (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate?
(2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate has a molecular weight of 252.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate is sourced from PubChem (CID 59480860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).