7-(trifluoromethylsulfonyl)oct-1-ene

C9H15F3O2S — CID 87831649

IUPAC7-(trifluoromethylsulfonyl)oct-1-ene
SMILESC=CCCCCC(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-3-4-5-6-7-8(2)15(13,14)9(10,11)12/h3,8H,1,4-7H2,2H3
InChIKeyXLZFPKBUZFSNFI-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.06
Rot. Bonds6

About 7-(trifluoromethylsulfonyl)oct-1-ene

7-(trifluoromethylsulfonyl)oct-1-ene (PubChem CID 87831649) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 7-(trifluoromethylsulfonyl)oct-1-ene.

Molecular Properties

Compound Name7-(trifluoromethylsulfonyl)oct-1-ene
PubChem CID87831649
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Name7-(trifluoromethylsulfonyl)oct-1-ene
SMILESC=CCCCCC(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-3-4-5-6-7-8(2)15(13,14)9(10,11)12/h3,8H,1,4-7H2,2H3
InChIKeyXLZFPKBUZFSNFI-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethylsulfonyl)oct-1-ene?
The IUPAC name of 7-(trifluoromethylsulfonyl)oct-1-ene (CID 87831649) is 7-(trifluoromethylsulfonyl)oct-1-ene.
What is the SMILES notation for 7-(trifluoromethylsulfonyl)oct-1-ene?
The canonical SMILES for 7-(trifluoromethylsulfonyl)oct-1-ene is C=CCCCCC(C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 7-(trifluoromethylsulfonyl)oct-1-ene?
The InChIKey is XLZFPKBUZFSNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-3-4-5-6-7-8(2)15(13,14)9(10,11)12/h3,8H,1,4-7H2,2H3.
What are the key properties of 7-(trifluoromethylsulfonyl)oct-1-ene?
7-(trifluoromethylsulfonyl)oct-1-ene has a molecular weight of 244.28 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethylsulfonyl)oct-1-ene is sourced from PubChem (CID 87831649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).