3,3,4,4,4-pentafluorobutylsulfonyl hexanoate

C10H15F5O4S — CID 143467427

IUPAC3,3,4,4,4-pentafluorobutylsulfonyl hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O4S/c1-2-3-4-5-8(16)19-20(17,18)7-6-9(11,12)10(13,14)15/h2-7H2,1H3
InChIKeyWRUMFFJEPCOSFY-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.03
Rot. Bonds8

About 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate

3,3,4,4,4-pentafluorobutylsulfonyl hexanoate (PubChem CID 143467427) has the molecular formula C10H15F5O4S and a molecular weight of 326.28 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutylsulfonyl hexanoate
PubChem CID143467427
Molecular FormulaC10H15F5O4S
Molecular Weight326.28 g/mol
Exact Mass326.06
IUPAC Name3,3,4,4,4-pentafluorobutylsulfonyl hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O4S/c1-2-3-4-5-8(16)19-20(17,18)7-6-9(11,12)10(13,14)15/h2-7H2,1H3
InChIKeyWRUMFFJEPCOSFY-UHFFFAOYSA-N
XLogP3.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate?
The IUPAC name of 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate (CID 143467427) is 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate is CCCCCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate?
The InChIKey is WRUMFFJEPCOSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O4S/c1-2-3-4-5-8(16)19-20(17,18)7-6-9(11,12)10(13,14)15/h2-7H2,1H3.
What are the key properties of 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate?
3,3,4,4,4-pentafluorobutylsulfonyl hexanoate has a molecular weight of 326.28 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutylsulfonyl hexanoate is sourced from PubChem (CID 143467427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).