methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate

C12H18F4O2S — CID 59378480

IUPACmethyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate
SMILESC=CCCCCC(F)(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H18F4O2S/c1-3-4-5-6-7-11(13,10(17)18-2)19-9-8-12(14,15)16/h3H,1,4-9H2,2H3
InChIKeyARYVHECQEICRMV-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.26
Rot. Bonds9

About methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate

methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate (PubChem CID 59378480) has the molecular formula C12H18F4O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate
PubChem CID59378480
Molecular FormulaC12H18F4O2S
Molecular Weight302.33 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate
SMILESC=CCCCCC(F)(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H18F4O2S/c1-3-4-5-6-7-11(13,10(17)18-2)19-9-8-12(14,15)16/h3H,1,4-9H2,2H3
InChIKeyARYVHECQEICRMV-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate?
The IUPAC name of methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate (CID 59378480) is methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate.
What is the SMILES notation for methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate?
The canonical SMILES for methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate is C=CCCCCC(F)(SCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate?
The InChIKey is ARYVHECQEICRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O2S/c1-3-4-5-6-7-11(13,10(17)18-2)19-9-8-12(14,15)16/h3H,1,4-9H2,2H3.
What are the key properties of methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate?
methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate has a molecular weight of 302.33 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate is sourced from PubChem (CID 59378480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).