3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate

C8H11F3O3S2 — CID 175167610

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CC2CSCC2C1)C(F)(F)F
InChIInChI=1S/C8H11F3O3S2/c9-8(10,11)16(12,13)14-7-1-5-3-15-4-6(5)2-7/h5-7H,1-4H2
InChIKeyRGVBVLJMHRFCCS-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.99
Rot. Bonds2

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate (PubChem CID 175167610) has the molecular formula C8H11F3O3S2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate
PubChem CID175167610
Molecular FormulaC8H11F3O3S2
Molecular Weight276.30 g/mol
Exact Mass276.01
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CC2CSCC2C1)C(F)(F)F
InChIInChI=1S/C8H11F3O3S2/c9-8(10,11)16(12,13)14-7-1-5-3-15-4-6(5)2-7/h5-7H,1-4H2
InChIKeyRGVBVLJMHRFCCS-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate (CID 175167610) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate is O=S(=O)(OC1CC2CSCC2C1)C(F)(F)F.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate?
The InChIKey is RGVBVLJMHRFCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S2/c9-8(10,11)16(12,13)14-7-1-5-3-15-4-6(5)2-7/h5-7H,1-4H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate has a molecular weight of 276.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 175167610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).