methyl 9-(8-fluorooctylsulfanyl)nonanoate

C18H35FO2S — CID 101270807

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

About methyl 9-(8-fluorooctylsulfanyl)nonanoate

methyl 9-(8-fluorooctylsulfanyl)nonanoate (PubChem CID 101270807) has the molecular formula C18H35FO2S and a molecular weight of 334.54 g/mol. Its IUPAC name is methyl 9-(8-fluorooctylsulfanyl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(8-fluorooctylsulfanyl)nonanoate
PubChem CID101270807
Molecular FormulaC18H35FO2S
Molecular Weight334.54 g/mol
Exact Mass334.23
IUPAC Namemethyl 9-(8-fluorooctylsulfanyl)nonanoate
SMILESCOC(=O)CCCCCCCCSCCCCCCCCF
InChIInChI=1S/C18H35FO2S/c1-21-18(20)14-10-6-2-4-8-12-16-22-17-13-9-5-3-7-11-15-19/h2-17H2,1H3
InChIKeyDPHVLCFHRBZJOV-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 9-(8-fluorooctylsulfanyl)nonanoate?
The IUPAC name of methyl 9-(8-fluorooctylsulfanyl)nonanoate (CID 101270807) is methyl 9-(8-fluorooctylsulfanyl)nonanoate.
What is the SMILES notation for methyl 9-(8-fluorooctylsulfanyl)nonanoate?
The canonical SMILES for methyl 9-(8-fluorooctylsulfanyl)nonanoate is COC(=O)CCCCCCCCSCCCCCCCCF.
What is the InChIKey of methyl 9-(8-fluorooctylsulfanyl)nonanoate?
The InChIKey is DPHVLCFHRBZJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FO2S/c1-21-18(20)14-10-6-2-4-8-12-16-22-17-13-9-5-3-7-11-15-19/h2-17H2,1H3.
What are the key properties of methyl 9-(8-fluorooctylsulfanyl)nonanoate?
methyl 9-(8-fluorooctylsulfanyl)nonanoate 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 9-(8-fluorooctylsulfanyl)nonanoate is sourced from PubChem (CID 101270807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).