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

C14H23F5O2S — CID 87340550

IUPACmethyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H23F5O2S/c1-3-4-5-8-11(12(20)21-2)22-10-7-6-9-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3
InChIKeyUQZGRTLPUDEDKR-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.21
Rot. Bonds11

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

methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate (PubChem CID 87340550) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namemethyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
PubChem CID87340550
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Namemethyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H23F5O2S/c1-3-4-5-8-11(12(20)21-2)22-10-7-6-9-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3
InChIKeyUQZGRTLPUDEDKR-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

methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
CID 87340684
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 154371919

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate?
The IUPAC name of methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate (CID 87340550) is methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate.
What is the SMILES notation for methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate?
The canonical SMILES for methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate?
The InChIKey is UQZGRTLPUDEDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-3-4-5-8-11(12(20)21-2)22-10-7-6-9-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3.
What are the key properties of methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate?
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate 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 methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87340550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).