[(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate

C9H11F3O3S — CID 10083720

IUPAC[(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC1(C(F)(F)F)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C9H11F3O3S/c1-16(13,14)15-8(9(10,11)12)6-2-3-7(8)5-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+,8?
InChIKeyCJIVRZCNXHESPE-DHBOJHSNSA-N
MW256.24 g/mol
LogP1.86
Rot. Bonds2

About [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate

[(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate (PubChem CID 10083720) has the molecular formula C9H11F3O3S and a molecular weight of 256.24 g/mol. Its IUPAC name is [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate
PubChem CID10083720
Molecular FormulaC9H11F3O3S
Molecular Weight256.24 g/mol
Exact Mass256.04
IUPAC Name[(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC1(C(F)(F)F)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C9H11F3O3S/c1-16(13,14)15-8(9(10,11)12)6-2-3-7(8)5-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+,8?
InChIKeyCJIVRZCNXHESPE-DHBOJHSNSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[[7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl]oxy]silane
CID 85107343
[3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate
CID 173099080
5,5-difluoro-6-methyl-6-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 20617084
[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 170157458
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 90200964
CID 153335895
CID 153335895
2,2-dimethyl-1-methylsulfonylpiperidin-4-ol
CID 83702080
1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate
CID 87623488
[2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate
CID 23177061
trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 91351531
[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate
CID 139389390
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate?
The IUPAC name of [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate (CID 10083720) is [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate.
What is the SMILES notation for [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate?
The canonical SMILES for [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate is CS(=O)(=O)OC1(C(F)(F)F)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate?
The InChIKey is CJIVRZCNXHESPE-DHBOJHSNSA-N. The full InChI is InChI=1S/C9H11F3O3S/c1-16(13,14)15-8(9(10,11)12)6-2-3-7(8)5-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+,8?.
What are the key properties of [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate?
[(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate has a molecular weight of 256.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-7-(trifluoromethyl)-7-bicyclo[2.2.1]hept-2-enyl] methanesulfonate is sourced from PubChem (CID 10083720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).