ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate

C14H19F9O2S — CID 87339831

IUPACethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H19F9O2S/c1-4-25-10(24)9(8(2)3)26-7-5-6-11(15,16)12(17,18)13(19,20)14(21,22)23/h8-9H,4-7H2,1-3H3
InChIKeySSNCBDKGNPRQLY-UHFFFAOYSA-N
MW422.35 g/mol
LogP5.56
Rot. Bonds10

About ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate

ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate (PubChem CID 87339831) has the molecular formula C14H19F9O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
PubChem CID87339831
Molecular FormulaC14H19F9O2S
Molecular Weight422.35 g/mol
Exact Mass422.10
IUPAC Nameethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H19F9O2S/c1-4-25-10(24)9(8(2)3)26-7-5-6-11(15,16)12(17,18)13(19,20)14(21,22)23/h8-9H,4-7H2,1-3H3
InChIKeySSNCBDKGNPRQLY-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate (CID 87339831) is ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate is CCOC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate?
The InChIKey is SSNCBDKGNPRQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F9O2S/c1-4-25-10(24)9(8(2)3)26-7-5-6-11(15,16)12(17,18)13(19,20)14(21,22)23/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate?
ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate has a molecular weight of 422.35 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate is sourced from PubChem (CID 87339831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).