methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate

C14H23F5O2S — CID 87341315

IUPACmethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F5O2S/c1-10(2)9-11(12(20)21-3)22-8-6-4-5-7-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyJCYDMWURZFURPB-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.07
Rot. Bonds10

About methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate

methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate (PubChem CID 87341315) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
PubChem CID87341315
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Namemethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F5O2S/c1-10(2)9-11(12(20)21-3)22-8-6-4-5-7-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyJCYDMWURZFURPB-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.07
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 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate (CID 87341315) is methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate is COC(=O)C(CC(C)C)SCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate?
The InChIKey is JCYDMWURZFURPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-10(2)9-11(12(20)21-3)22-8-6-4-5-7-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate?
methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate has a molecular weight of 350.39 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87341315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).