methyl 8-(9-fluorononylsulfanyl)octanoate

C18H35FO2S — CID 101270806

IUPACmethyl 8-(9-fluorononylsulfanyl)octanoate
SMILESCOC(=O)CCCCCCCSCCCCCCCCCF
InChIInChI=1S/C18H35FO2S/c1-21-18(20)14-10-6-5-9-13-17-22-16-12-8-4-2-3-7-11-15-19/h2-17H2,1H3
InChIKeyCSMADYPAYYRXOX-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.93
Rot. Bonds17

About methyl 8-(9-fluorononylsulfanyl)octanoate

methyl 8-(9-fluorononylsulfanyl)octanoate (PubChem CID 101270806) has the molecular formula C18H35FO2S and a molecular weight of 334.54 g/mol. Its IUPAC name is methyl 8-(9-fluorononylsulfanyl)octanoate.

Molecular Properties

Compound Namemethyl 8-(9-fluorononylsulfanyl)octanoate
PubChem CID101270806
Molecular FormulaC18H35FO2S
Molecular Weight334.54 g/mol
Exact Mass334.23
IUPAC Namemethyl 8-(9-fluorononylsulfanyl)octanoate
SMILESCOC(=O)CCCCCCCSCCCCCCCCCF
InChIInChI=1S/C18H35FO2S/c1-21-18(20)14-10-6-5-9-13-17-22-16-12-8-4-2-3-7-11-15-19/h2-17H2,1H3
InChIKeyCSMADYPAYYRXOX-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of methyl 8-(9-fluorononylsulfanyl)octanoate?
The IUPAC name of methyl 8-(9-fluorononylsulfanyl)octanoate (CID 101270806) is methyl 8-(9-fluorononylsulfanyl)octanoate.
What is the SMILES notation for methyl 8-(9-fluorononylsulfanyl)octanoate?
The canonical SMILES for methyl 8-(9-fluorononylsulfanyl)octanoate is COC(=O)CCCCCCCSCCCCCCCCCF.
What is the InChIKey of methyl 8-(9-fluorononylsulfanyl)octanoate?
The InChIKey is CSMADYPAYYRXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FO2S/c1-21-18(20)14-10-6-5-9-13-17-22-16-12-8-4-2-3-7-11-15-19/h2-17H2,1H3.
What are the key properties of methyl 8-(9-fluorononylsulfanyl)octanoate?
methyl 8-(9-fluorononylsulfanyl)octanoate has a molecular weight of 334.54 g/mol, XLogP of 5.93, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(9-fluorononylsulfanyl)octanoate is sourced from PubChem (CID 101270806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).