(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) 4-methylbenzenesulfonate

C26H34F2O6S2 — CID 91100266

IUPAC(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) 4-methylbenzenesulfonate
SMILESCC12CCC(OS(C)(=O)=O)(C=C1F)CC2.Cc1ccc(S(=O)(=O)OC23C=C(F)C(C)(CC2)CC3)cc1
InChIInChI=1S/C16H19FO3S.C10H15FO3S/c1-12-3-5-13(6-4-12)21(18,19)20-16-9-7-15(2,8-10-16)14(17)11-16;1-9-3-5-10(6-4-9,7-8(9)11)14-15(2,12)13/h3-6,11H,7-10H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyOXBFWTGFLPWPIY-UHFFFAOYSA-N
MW544.68 g/mol
LogP6.04
Rot. Bonds5

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) 4-methylbenzenesulfonate

(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) 4-methylbenzenesulfonate (PubChem CID 91100266) has the molecular formula C26H34F2O6S2 and a molecular weight of 544.68 g/mol. Its IUPAC name is (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) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(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) 4-methylbenzenesulfonate
PubChem CID91100266
Molecular FormulaC26H34F2O6S2
Molecular Weight544.68 g/mol
Exact Mass544.18
IUPAC Name(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) 4-methylbenzenesulfonate
SMILESCC12CCC(OS(C)(=O)=O)(C=C1F)CC2.Cc1ccc(S(=O)(=O)OC23C=C(F)C(C)(CC2)CC3)cc1
InChIInChI=1S/C16H19FO3S.C10H15FO3S/c1-12-3-5-13(6-4-12)21(18,19)20-16-9-7-15(2,8-10-16)14(17)11-16;1-9-3-5-10(6-4-9,7-8(9)11)14-15(2,12)13/h3-6,11H,7-10H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyOXBFWTGFLPWPIY-UHFFFAOYSA-N
XLogP6.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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) 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
CID 21392681
(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate
CID 87625142
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
CID 125470094
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name 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) 4-methylbenzenesulfonate?
The IUPAC name 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) 4-methylbenzenesulfonate (CID 91100266) is (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) 4-methylbenzenesulfonate.
What is the SMILES notation for (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) 4-methylbenzenesulfonate?
The canonical SMILES for (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) 4-methylbenzenesulfonate is CC12CCC(OS(C)(=O)=O)(C=C1F)CC2.Cc1ccc(S(=O)(=O)OC23C=C(F)C(C)(CC2)CC3)cc1.
What is the InChIKey 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) 4-methylbenzenesulfonate?
The InChIKey is OXBFWTGFLPWPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3S.C10H15FO3S/c1-12-3-5-13(6-4-12)21(18,19)20-16-9-7-15(2,8-10-16)14(17)11-16;1-9-3-5-10(6-4-9,7-8(9)11)14-15(2,12)13/h3-6,11H,7-10H2,1-2H3;7H,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) 4-methylbenzenesulfonate?
(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) 4-methylbenzenesulfonate has a molecular weight of 544.68 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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;(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 91100266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).