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

C11H12F6O6S3 — CID 88547819

IUPAC5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(CC1CC2C=CC1C2)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F6O6S3/c12-10(13,14)25(20,21)9(26(22,23)11(15,16)17)24(18,19)5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
InChIKeyDCSPCNFRVSLFPV-UHFFFAOYSA-N
MW450.40 g/mol
LogP1.77
Rot. Bonds5

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

5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 88547819) has the molecular formula C11H12F6O6S3 and a molecular weight of 450.40 g/mol. Its IUPAC name is 5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID88547819
Molecular FormulaC11H12F6O6S3
Molecular Weight450.40 g/mol
Exact Mass449.97
IUPAC Name5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(CC1CC2C=CC1C2)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F6O6S3/c12-10(13,14)25(20,21)9(26(22,23)11(15,16)17)24(18,19)5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
InChIKeyDCSPCNFRVSLFPV-UHFFFAOYSA-N
XLogP1.77
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene (CID 88547819) is 5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene is O=S(=O)(CC1CC2C=CC1C2)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is DCSPCNFRVSLFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O6S3/c12-10(13,14)25(20,21)9(26(22,23)11(15,16)17)24(18,19)5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2.
What are the key properties of 5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene?
5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 450.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(trifluoromethylsulfonyl)methylsulfonylmethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 88547819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).