[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate

C9H11F3O3S — CID 129064247

IUPAC[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C[C@H]2CCC[C@H]2C1)C(F)(F)F
InChIInChI=1S/C9H11F3O3S/c10-9(11,12)16(13,14)15-8-4-6-2-1-3-7(6)5-8/h4,6-7H,1-3,5H2/t6-,7+/m1/s1
InChIKeyDBTMAQZNFYCYJJ-RQJHMYQMSA-N
MW256.24 g/mol
LogP2.56
Rot. Bonds2

About [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate

[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate (PubChem CID 129064247) has the molecular formula C9H11F3O3S and a molecular weight of 256.24 g/mol. Its IUPAC name is [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
PubChem CID129064247
Molecular FormulaC9H11F3O3S
Molecular Weight256.24 g/mol
Exact Mass256.04
IUPAC Name[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C[C@H]2CCC[C@H]2C1)C(F)(F)F
InChIInChI=1S/C9H11F3O3S/c10-9(11,12)16(13,14)15-8-4-6-2-1-3-7(6)5-8/h4,6-7H,1-3,5H2/t6-,7+/m1/s1
InChIKeyDBTMAQZNFYCYJJ-RQJHMYQMSA-N
XLogP2.56
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 ≤ 52.56
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 [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-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

[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
CID 155087969
(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate
CID 171951387
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
CID 150600515
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
CID 158248742
(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate
CID 141375955
(3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide
CID 130979837
3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
CID 90767853
8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate
CID 159152847

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate (CID 129064247) is [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate is O=S(=O)(OC1=C[C@H]2CCC[C@H]2C1)C(F)(F)F.
What is the InChIKey of [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate?
The InChIKey is DBTMAQZNFYCYJJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H11F3O3S/c10-9(11,12)16(13,14)15-8-4-6-2-1-3-7(6)5-8/h4,6-7H,1-3,5H2/t6-,7+/m1/s1.
What are the key properties of [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate?
[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate has a molecular weight of 256.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129064247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).