[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate

C11H13F3O5S — CID 155087969

IUPAC[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C[C@@H]2CC3(C[C@@H]2C1)OCCO3)C(F)(F)F
InChIInChI=1S/C11H13F3O5S/c12-11(13,14)20(15,16)19-9-3-7-5-10(6-8(7)4-9)17-1-2-18-10/h3,7-8H,1-2,4-6H2/t7-,8+/m1/s1
InChIKeyIDJPURMBSMHTCT-SFYZADRCSA-N
MW314.28 g/mol
LogP1.91
Rot. Bonds2

About [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate

[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate (PubChem CID 155087969) has the molecular formula C11H13F3O5S and a molecular weight of 314.28 g/mol. Its IUPAC name is [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
PubChem CID155087969
Molecular FormulaC11H13F3O5S
Molecular Weight314.28 g/mol
Exact Mass314.04
IUPAC Name[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C[C@@H]2CC3(C[C@@H]2C1)OCCO3)C(F)(F)F
InChIInChI=1S/C11H13F3O5S/c12-11(13,14)20(15,16)19-9-3-7-5-10(6-8(7)4-9)17-1-2-18-10/h3,7-8H,1-2,4-6H2/t7-,8+/m1/s1
InChIKeyIDJPURMBSMHTCT-SFYZADRCSA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-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

Frequently Asked Questions

What is the IUPAC name of [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate?
The IUPAC name of [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate (CID 155087969) is [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate is O=S(=O)(OC1=C[C@@H]2CC3(C[C@@H]2C1)OCCO3)C(F)(F)F.
What is the InChIKey of [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate?
The InChIKey is IDJPURMBSMHTCT-SFYZADRCSA-N. The full InChI is InChI=1S/C11H13F3O5S/c12-11(13,14)20(15,16)19-9-3-7-5-10(6-8(7)4-9)17-1-2-18-10/h3,7-8H,1-2,4-6H2/t7-,8+/m1/s1.
What are the key properties of [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate?
[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate has a molecular weight of 314.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 155087969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).