bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate

C8H7F3O3S — CID 88729035

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate
SMILESCS(=O)(=O)OC(F)(F)F.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H3F3O3S/c1-2-6-4-3-5(1)6;1-9(6,7)8-2(3,4)5/h1-4H;1H3
InChIKeyXCKNZECHYPDMTG-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.15
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate

bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate (PubChem CID 88729035) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate
PubChem CID88729035
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate
SMILESCS(=O)(=O)OC(F)(F)F.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H3F3O3S/c1-2-6-4-3-5(1)6;1-9(6,7)8-2(3,4)5/h1-4H;1H3
InChIKeyXCKNZECHYPDMTG-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate (CID 88729035) is bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate is CS(=O)(=O)OC(F)(F)F.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate?
The InChIKey is XCKNZECHYPDMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H3F3O3S/c1-2-6-4-3-5(1)6;1-9(6,7)8-2(3,4)5/h1-4H;1H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate?
bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate has a molecular weight of 240.20 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate is sourced from PubChem (CID 88729035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).