ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate

C8H11F5O4S — CID 13250850

IUPACethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O4S/c1-2-17-6(14)5-18(15,16)4-3-7(9,10)8(11,12)13/h2-5H2,1H3
InChIKeyROWCFHDJRQBWOO-UHFFFAOYSA-N
MW298.23 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate

ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate (PubChem CID 13250850) has the molecular formula C8H11F5O4S and a molecular weight of 298.23 g/mol. Its IUPAC name is ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate
PubChem CID13250850
Molecular FormulaC8H11F5O4S
Molecular Weight298.23 g/mol
Exact Mass298.03
IUPAC Nameethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O4S/c1-2-17-6(14)5-18(15,16)4-3-7(9,10)8(11,12)13/h2-5H2,1H3
InChIKeyROWCFHDJRQBWOO-UHFFFAOYSA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)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 ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate?
The IUPAC name of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate (CID 13250850) is ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate.
What is the SMILES notation for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate?
The canonical SMILES for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate is CCOC(=O)CS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate?
The InChIKey is ROWCFHDJRQBWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O4S/c1-2-17-6(14)5-18(15,16)4-3-7(9,10)8(11,12)13/h2-5H2,1H3.
What are the key properties of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate?
ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate has a molecular weight of 298.23 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetate is sourced from PubChem (CID 13250850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).