1-(trifluoromethylsulfonyl)heptane

C8H15F3O2S — CID 54563252

IUPAC1-(trifluoromethylsulfonyl)heptane
SMILESCCCCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-2-3-4-5-6-7-14(12,13)8(9,10)11/h2-7H2,1H3
InChIKeyWQVLIFREPZXIGO-UHFFFAOYSA-N
MW232.27 g/mol
LogP2.89
Rot. Bonds6

About 1-(trifluoromethylsulfonyl)heptane

1-(trifluoromethylsulfonyl)heptane (PubChem CID 54563252) has the molecular formula C8H15F3O2S and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)heptane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)heptane
PubChem CID54563252
Molecular FormulaC8H15F3O2S
Molecular Weight232.27 g/mol
Exact Mass232.07
IUPAC Name1-(trifluoromethylsulfonyl)heptane
SMILESCCCCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-2-3-4-5-6-7-14(12,13)8(9,10)11/h2-7H2,1H3
InChIKeyWQVLIFREPZXIGO-UHFFFAOYSA-N
XLogP2.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)heptane?
The IUPAC name of 1-(trifluoromethylsulfonyl)heptane (CID 54563252) is 1-(trifluoromethylsulfonyl)heptane.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)heptane?
The canonical SMILES for 1-(trifluoromethylsulfonyl)heptane is CCCCCCCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)heptane?
The InChIKey is WQVLIFREPZXIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2S/c1-2-3-4-5-6-7-14(12,13)8(9,10)11/h2-7H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)heptane?
1-(trifluoromethylsulfonyl)heptane has a molecular weight of 232.27 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)heptane is sourced from PubChem (CID 54563252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).