3,3,3-trifluoropropylsulfonyl hexanoate

C9H15F3O4S — CID 91549686

IUPAC3,3,3-trifluoropropylsulfonyl hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-2-3-4-5-8(13)16-17(14,15)7-6-9(10,11)12/h2-7H2,1H3
InChIKeyNBQPJSSACWKYBV-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.39
Rot. Bonds7

About 3,3,3-trifluoropropylsulfonyl hexanoate

3,3,3-trifluoropropylsulfonyl hexanoate (PubChem CID 91549686) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is 3,3,3-trifluoropropylsulfonyl hexanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropylsulfonyl hexanoate
PubChem CID91549686
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Name3,3,3-trifluoropropylsulfonyl hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-2-3-4-5-8(13)16-17(14,15)7-6-9(10,11)12/h2-7H2,1H3
InChIKeyNBQPJSSACWKYBV-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropylsulfonyl hexanoate?
The IUPAC name of 3,3,3-trifluoropropylsulfonyl hexanoate (CID 91549686) is 3,3,3-trifluoropropylsulfonyl hexanoate.
What is the SMILES notation for 3,3,3-trifluoropropylsulfonyl hexanoate?
The canonical SMILES for 3,3,3-trifluoropropylsulfonyl hexanoate is CCCCCC(=O)OS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropylsulfonyl hexanoate?
The InChIKey is NBQPJSSACWKYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-2-3-4-5-8(13)16-17(14,15)7-6-9(10,11)12/h2-7H2,1H3.
What are the key properties of 3,3,3-trifluoropropylsulfonyl hexanoate?
3,3,3-trifluoropropylsulfonyl hexanoate has a molecular weight of 276.28 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylsulfonyl hexanoate is sourced from PubChem (CID 91549686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).