3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate

C7H7F7O4S — CID 87705342

IUPAC3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7O4S/c1-4(15)18-19(16,17)3-2-5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3
InChIKeyBGVDQGZXBYLLIM-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.10
Rot. Bonds5

About 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate

3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate (PubChem CID 87705342) has the molecular formula C7H7F7O4S and a molecular weight of 320.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate
PubChem CID87705342
Molecular FormulaC7H7F7O4S
Molecular Weight320.18 g/mol
Exact Mass320.00
IUPAC Name3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7O4S/c1-4(15)18-19(16,17)3-2-5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3
InChIKeyBGVDQGZXBYLLIM-UHFFFAOYSA-N
XLogP2.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate (CID 87705342) is 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate is CC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate?
The InChIKey is BGVDQGZXBYLLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F7O4S/c1-4(15)18-19(16,17)3-2-5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate?
3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate has a molecular weight of 320.18 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropentylsulfonyl acetate is sourced from PubChem (CID 87705342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).