(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate

C9H11F3O3S — CID 59730600

IUPAC(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
SMILESCC1(C)C2CC=C(OS(=O)(=O)C(F)(F)F)C21
InChIInChI=1S/C9H11F3O3S/c1-8(2)5-3-4-6(7(5)8)15-16(13,14)9(10,11)12/h4-5,7H,3H2,1-2H3
InChIKeyMDAHVCPVLZJWRY-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.41
Rot. Bonds2

About (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate

(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate (PubChem CID 59730600) has the molecular formula C9H11F3O3S and a molecular weight of 256.25 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
PubChem CID59730600
Molecular FormulaC9H11F3O3S
Molecular Weight256.25 g/mol
Exact Mass256.04
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
SMILESCC1(C)C2CC=C(OS(=O)(=O)C(F)(F)F)C21
InChIInChI=1S/C9H11F3O3S/c1-8(2)5-3-4-6(7(5)8)15-16(13,14)9(10,11)12/h4-5,7H,3H2,1-2H3
InChIKeyMDAHVCPVLZJWRY-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 58779672
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
CID 86611523
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
CID 89043871
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 142088894
3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 151523753

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate (CID 59730600) is (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate is CC1(C)C2CC=C(OS(=O)(=O)C(F)(F)F)C21.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate?
The InChIKey is MDAHVCPVLZJWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3S/c1-8(2)5-3-4-6(7(5)8)15-16(13,14)9(10,11)12/h4-5,7H,3H2,1-2H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate?
(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate has a molecular weight of 256.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate is sourced from PubChem (CID 59730600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).