ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate

C11H14F8O4S2 — CID 86673269

IUPACethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F8O4S2/c1-2-23-8(20)7(3-5-24-11(17,18)19)25(21,22)6-4-9(12,13)10(14,15)16/h7H,2-6H2,1H3
InChIKeyNZEYUNDOFSLELY-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.56
Rot. Bonds9

About ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate

ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate (PubChem CID 86673269) has the molecular formula C11H14F8O4S2 and a molecular weight of 426.35 g/mol. Its IUPAC name is ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate
PubChem CID86673269
Molecular FormulaC11H14F8O4S2
Molecular Weight426.35 g/mol
Exact Mass426.02
IUPAC Nameethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F8O4S2/c1-2-23-8(20)7(3-5-24-11(17,18)19)25(21,22)6-4-9(12,13)10(14,15)16/h7H,2-6H2,1H3
InChIKeyNZEYUNDOFSLELY-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate 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)-4-(trifluoromethylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate (CID 86673269) is ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate is CCOC(=O)C(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate?
The InChIKey is NZEYUNDOFSLELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F8O4S2/c1-2-23-8(20)7(3-5-24-11(17,18)19)25(21,22)6-4-9(12,13)10(14,15)16/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate?
ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate has a molecular weight of 426.35 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate is sourced from PubChem (CID 86673269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).