5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene

C10H10F6O4S2 — CID 87174613

IUPAC5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(C(C1CC2C=CC1C2)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O4S2/c11-9(12,13)21(17,18)8(22(19,20)10(14,15)16)7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2
InChIKeyRXKFHGGRVZBMBE-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.39
Rot. Bonds3

About 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene

5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 87174613) has the molecular formula C10H10F6O4S2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene
PubChem CID87174613
Molecular FormulaC10H10F6O4S2
Molecular Weight372.31 g/mol
Exact Mass371.99
IUPAC Name5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(C(C1CC2C=CC1C2)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O4S2/c11-9(12,13)21(17,18)8(22(19,20)10(14,15)16)7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2
InChIKeyRXKFHGGRVZBMBE-UHFFFAOYSA-N
XLogP2.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene (CID 87174613) is 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene is O=S(=O)(C(C1CC2C=CC1C2)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is RXKFHGGRVZBMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O4S2/c11-9(12,13)21(17,18)8(22(19,20)10(14,15)16)7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2.
What are the key properties of 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene?
5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 372.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(trifluoromethylsulfonyl)methyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 87174613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).