ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate

C13H9F9O2S — CID 138396364

IUPACethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H9F9O2S/c1-2-24-9(23)7-3-5-8(6-4-7)25-13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3
InChIKeyWIKFLLRFLVLBKC-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.38
Rot. Bonds6

About ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate

ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate (PubChem CID 138396364) has the molecular formula C13H9F9O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate
PubChem CID138396364
Molecular FormulaC13H9F9O2S
Molecular Weight400.26 g/mol
Exact Mass400.02
IUPAC Nameethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H9F9O2S/c1-2-24-9(23)7-3-5-8(6-4-7)25-13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3
InChIKeyWIKFLLRFLVLBKC-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate?
The IUPAC name of ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate (CID 138396364) is ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate.
What is the SMILES notation for ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate?
The canonical SMILES for ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate is CCOC(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate?
The InChIKey is WIKFLLRFLVLBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O2S/c1-2-24-9(23)7-3-5-8(6-4-7)25-13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate?
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate has a molecular weight of 400.26 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate is sourced from PubChem (CID 138396364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).