3-fluoropropylsulfonyl hexanoate

C9H17FO4S — CID 150369207

IUPAC3-fluoropropylsulfonyl hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-2-3-4-6-9(11)14-15(12,13)8-5-7-10/h2-8H2,1H3
InChIKeyGXJDVZVPKQNCHJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.80
Rot. Bonds8

About 3-fluoropropylsulfonyl hexanoate

3-fluoropropylsulfonyl hexanoate (PubChem CID 150369207) has the molecular formula C9H17FO4S and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-fluoropropylsulfonyl hexanoate.

Molecular Properties

Compound Name3-fluoropropylsulfonyl hexanoate
PubChem CID150369207
Molecular FormulaC9H17FO4S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Name3-fluoropropylsulfonyl hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-2-3-4-6-9(11)14-15(12,13)8-5-7-10/h2-8H2,1H3
InChIKeyGXJDVZVPKQNCHJ-UHFFFAOYSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.80
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-fluoropropylsulfonyl hexanoate?
The IUPAC name of 3-fluoropropylsulfonyl hexanoate (CID 150369207) is 3-fluoropropylsulfonyl hexanoate.
What is the SMILES notation for 3-fluoropropylsulfonyl hexanoate?
The canonical SMILES for 3-fluoropropylsulfonyl hexanoate is CCCCCC(=O)OS(=O)(=O)CCCF.
What is the InChIKey of 3-fluoropropylsulfonyl hexanoate?
The InChIKey is GXJDVZVPKQNCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4S/c1-2-3-4-6-9(11)14-15(12,13)8-5-7-10/h2-8H2,1H3.
What are the key properties of 3-fluoropropylsulfonyl hexanoate?
3-fluoropropylsulfonyl hexanoate has a molecular weight of 240.30 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfonyl hexanoate is sourced from PubChem (CID 150369207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).