butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate

C14H23F5O2S — CID 87341290

IUPACbutyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F5O2S/c1-3-5-9-21-12(20)11(7-4-2)22-10-6-8-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3
InChIKeyNZXGQHORCURIJA-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.21
Rot. Bonds11

About butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate

butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (PubChem CID 87341290) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
PubChem CID87341290
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Namebutyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F5O2S/c1-3-5-9-21-12(20)11(7-4-2)22-10-6-8-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3
InChIKeyNZXGQHORCURIJA-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.21
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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Related Compounds

propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
CID 87341304
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 154371919
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The IUPAC name of butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (CID 87341290) is butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The canonical SMILES for butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is CCCCOC(=O)C(CCC)SCCCC(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The InChIKey is NZXGQHORCURIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-3-5-9-21-12(20)11(7-4-2)22-10-6-8-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3.
What are the key properties of butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate has a molecular weight of 350.39 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87341290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).