methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate

C14H21F7O2S — CID 87340526

IUPACmethyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2S/c1-9(2)8-10(11(22)23-3)24-7-5-4-6-12(15,16)13(17,18)14(19,20)21/h9-10H,4-8H2,1-3H3
InChIKeySZMDZWIJGQPQTG-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.31
Rot. Bonds10

About methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate

methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87340526) has the molecular formula C14H21F7O2S and a molecular weight of 386.37 g/mol. Its IUPAC name is methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87340526
Molecular FormulaC14H21F7O2S
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Namemethyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2S/c1-9(2)8-10(11(22)23-3)24-7-5-4-6-12(15,16)13(17,18)14(19,20)21/h9-10H,4-8H2,1-3H3
InChIKeySZMDZWIJGQPQTG-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.31
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-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate (CID 87340526) is methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate is COC(=O)C(CC(C)C)SCCCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is SZMDZWIJGQPQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F7O2S/c1-9(2)8-10(11(22)23-3)24-7-5-4-6-12(15,16)13(17,18)14(19,20)21/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 386.37 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).