methyl 2-(5,5-difluorohexylsulfanyl)heptanoate

C14H26F2O2S — CID 87342247

IUPACmethyl 2-(5,5-difluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(C)(F)F)C(=O)OC
InChIInChI=1S/C14H26F2O2S/c1-4-5-6-9-12(13(17)18-3)19-11-8-7-10-14(2,15)16/h12H,4-11H2,1-3H3
InChIKeyJJWOXDKSTUUMEZ-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.67
Rot. Bonds11

About methyl 2-(5,5-difluorohexylsulfanyl)heptanoate

methyl 2-(5,5-difluorohexylsulfanyl)heptanoate (PubChem CID 87342247) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is methyl 2-(5,5-difluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namemethyl 2-(5,5-difluorohexylsulfanyl)heptanoate
PubChem CID87342247
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Namemethyl 2-(5,5-difluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(C)(F)F)C(=O)OC
InChIInChI=1S/C14H26F2O2S/c1-4-5-6-9-12(13(17)18-3)19-11-8-7-10-14(2,15)16/h12H,4-11H2,1-3H3
InChIKeyJJWOXDKSTUUMEZ-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
CID 87340684
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5-difluorohexylsulfanyl)heptanoate?
The IUPAC name of methyl 2-(5,5-difluorohexylsulfanyl)heptanoate (CID 87342247) is methyl 2-(5,5-difluorohexylsulfanyl)heptanoate.
What is the SMILES notation for methyl 2-(5,5-difluorohexylsulfanyl)heptanoate?
The canonical SMILES for methyl 2-(5,5-difluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCC(C)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(5,5-difluorohexylsulfanyl)heptanoate?
The InChIKey is JJWOXDKSTUUMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-4-5-6-9-12(13(17)18-3)19-11-8-7-10-14(2,15)16/h12H,4-11H2,1-3H3.
What are the key properties of methyl 2-(5,5-difluorohexylsulfanyl)heptanoate?
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate has a molecular weight of 296.42 g/mol, XLogP of 4.67, 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-difluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87342247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).