methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate

C10H15F5O2S — CID 87340066

IUPACmethyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2S/c1-7(8(16)17-2)18-6-4-3-5-9(11,12)10(13,14)15/h7H,3-6H2,1-2H3
InChIKeyKAYCDRAEWFUADR-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.65
Rot. Bonds7

About methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate

methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate (PubChem CID 87340066) has the molecular formula C10H15F5O2S and a molecular weight of 294.29 g/mol. Its IUPAC name is methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
PubChem CID87340066
Molecular FormulaC10H15F5O2S
Molecular Weight294.29 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2S/c1-7(8(16)17-2)18-6-4-3-5-9(11,12)10(13,14)15/h7H,3-6H2,1-2H3
InChIKeyKAYCDRAEWFUADR-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.65
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 methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate?
The IUPAC name of methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate (CID 87340066) is methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate is COC(=O)C(C)SCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate?
The InChIKey is KAYCDRAEWFUADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2S/c1-7(8(16)17-2)18-6-4-3-5-9(11,12)10(13,14)15/h7H,3-6H2,1-2H3.
What are the key properties of methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate?
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate has a molecular weight of 294.29 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate is sourced from PubChem (CID 87340066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).