dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate

C25H43BF4O2S — CID 140759651

IUPACdodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate
SMILESCCCCCCCCCCCC[S+](C)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C25H43O2S.BF4/c1-4-5-6-7-8-9-10-11-12-16-22-28(3)24(20-17-21-25(26)27-2)23-18-14-13-15-19-23;2-1(3,4)5/h13-15,18-19,24H,4-12,16-17,20-22H2,1-3H3;/q+1;-1
InChIKeyGQJYKPQDQKMCFD-UHFFFAOYSA-N
MW494.49 g/mol
LogP8.54
Rot. Bonds17

About dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate

dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate (PubChem CID 140759651) has the molecular formula C25H43BF4O2S and a molecular weight of 494.49 g/mol. Its IUPAC name is dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate.

Molecular Properties

Compound Namedodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate
PubChem CID140759651
Molecular FormulaC25H43BF4O2S
Molecular Weight494.49 g/mol
Exact Mass494.30
IUPAC Namedodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate
SMILESCCCCCCCCCCCC[S+](C)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C25H43O2S.BF4/c1-4-5-6-7-8-9-10-11-12-16-22-28(3)24(20-17-21-25(26)27-2)23-18-14-13-15-19-23;2-1(3,4)5/h13-15,18-19,24H,4-12,16-17,20-22H2,1-3H3;/q+1;-1
InChIKeyGQJYKPQDQKMCFD-UHFFFAOYSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate 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 dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate?
The IUPAC name of dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate (CID 140759651) is dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate.
What is the SMILES notation for dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate?
The canonical SMILES for dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate is CCCCCCCCCCCC[S+](C)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate?
The InChIKey is GQJYKPQDQKMCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43O2S.BF4/c1-4-5-6-7-8-9-10-11-12-16-22-28(3)24(20-17-21-25(26)27-2)23-18-14-13-15-19-23;2-1(3,4)5/h13-15,18-19,24H,4-12,16-17,20-22H2,1-3H3;/q+1;-1.
What are the key properties of dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate?
dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate has a molecular weight of 494.49 g/mol, XLogP of 8.54, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate is sourced from PubChem (CID 140759651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).