[(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate

C12H17F3O3S — CID 53349465

IUPAC[(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate
SMILESCC(C)C1=CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)CC1
InChIInChI=1S/C12H17F3O3S/c1-8(2)10-5-4-9(3)6-11(7-10)18-19(16,17)12(13,14)15/h6-9H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyVLEDRFQUBLUFCH-SECBINFHSA-N
MW298.33 g/mol
LogP3.75
Rot. Bonds3

About [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate

[(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate (PubChem CID 53349465) has the molecular formula C12H17F3O3S and a molecular weight of 298.33 g/mol. Its IUPAC name is [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate
PubChem CID53349465
Molecular FormulaC12H17F3O3S
Molecular Weight298.33 g/mol
Exact Mass298.09
IUPAC Name[(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate
SMILESCC(C)C1=CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)CC1
InChIInChI=1S/C12H17F3O3S/c1-8(2)10-5-4-9(3)6-11(7-10)18-19(16,17)12(13,14)15/h6-9H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyVLEDRFQUBLUFCH-SECBINFHSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.75
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'}

Analyze [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
CID 134888410
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 98051604
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 175991211
(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86670173
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 13312133
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
CID 86692379
[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
CID 102574213

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate (CID 53349465) is [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate is CC(C)C1=CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)CC1.
What is the InChIKey of [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate?
The InChIKey is VLEDRFQUBLUFCH-SECBINFHSA-N. The full InChI is InChI=1S/C12H17F3O3S/c1-8(2)10-5-4-9(3)6-11(7-10)18-19(16,17)12(13,14)15/h6-9H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate?
[(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate has a molecular weight of 298.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53349465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).