5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene

C12H14F6O2S — CID 162548885

IUPAC5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O2S/c1-21(19,20)10(11(13,14)15,12(16,17)18)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyACKVOKRWZSGCKM-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.50
Rot. Bonds3

About 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene

5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 162548885) has the molecular formula C12H14F6O2S and a molecular weight of 336.30 g/mol. Its IUPAC name is 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
PubChem CID162548885
Molecular FormulaC12H14F6O2S
Molecular Weight336.30 g/mol
Exact Mass336.06
IUPAC Name5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O2S/c1-21(19,20)10(11(13,14)15,12(16,17)18)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyACKVOKRWZSGCKM-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene (CID 162548885) is 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene is CS(=O)(=O)C(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is ACKVOKRWZSGCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O2S/c1-21(19,20)10(11(13,14)15,12(16,17)18)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 336.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3,3-trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 162548885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).