methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate

C15H28F2O2S — CID 87340684

IUPACmethyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)CCC)C(=O)OC
InChIInChI=1S/C15H28F2O2S/c1-4-6-7-9-13(14(18)19-3)20-12-8-11-15(16,17)10-5-2/h13H,4-12H2,1-3H3
InChIKeyNGTUWAHAPCDPFE-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.06
Rot. Bonds12

About methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate

methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate (PubChem CID 87340684) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
PubChem CID87340684
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Namemethyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)CCC)C(=O)OC
InChIInChI=1S/C15H28F2O2S/c1-4-6-7-9-13(14(18)19-3)20-12-8-11-15(16,17)10-5-2/h13H,4-12H2,1-3H3
InChIKeyNGTUWAHAPCDPFE-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.06
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)heptanoate
CID 87342247
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate?
The IUPAC name of methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate (CID 87340684) is methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate?
The canonical SMILES for methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCC(F)(F)CCC)C(=O)OC.
What is the InChIKey of methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate?
The InChIKey is NGTUWAHAPCDPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-4-6-7-9-13(14(18)19-3)20-12-8-11-15(16,17)10-5-2/h13H,4-12H2,1-3H3.
What are the key properties of methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate?
methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate has a molecular weight of 310.45 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87340684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).