5-(12-(18F)fluorododecylsulfanyl)pentanoic acid

C17H33FO2S — CID 71462600

IUPAC5-(12-(18F)fluorododecylsulfanyl)pentanoic acid
SMILESO=C(O)CCCCSCCCCCCCCCCCC[18F]
InChIInChI=1S/C17H33FO2S/c18-14-10-7-5-3-1-2-4-6-8-11-15-21-16-12-9-13-17(19)20/h1-16H2,(H,19,20)/i18-1
InChIKeyBTBMNDLOZUDBEI-SQZVAGKESA-N
MW319.52 g/mol
LogP5.84
Rot. Bonds17

About 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid

5-(12-(18F)fluorododecylsulfanyl)pentanoic acid (PubChem CID 71462600) has the molecular formula C17H33FO2S and a molecular weight of 319.52 g/mol. Its IUPAC name is 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name5-(12-(18F)fluorododecylsulfanyl)pentanoic acid
PubChem CID71462600
Molecular FormulaC17H33FO2S
Molecular Weight319.52 g/mol
Exact Mass319.22
IUPAC Name5-(12-(18F)fluorododecylsulfanyl)pentanoic acid
SMILESO=C(O)CCCCSCCCCCCCCCCCC[18F]
InChIInChI=1S/C17H33FO2S/c18-14-10-7-5-3-1-2-4-6-8-11-15-21-16-12-9-13-17(19)20/h1-16H2,(H,19,20)/i18-1
InChIKeyBTBMNDLOZUDBEI-SQZVAGKESA-N
XLogP5.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid?
The IUPAC name of 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid (CID 71462600) is 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid.
What is the SMILES notation for 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid?
The canonical SMILES for 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid is O=C(O)CCCCSCCCCCCCCCCCC[18F].
What is the InChIKey of 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid?
The InChIKey is BTBMNDLOZUDBEI-SQZVAGKESA-N. The full InChI is InChI=1S/C17H33FO2S/c18-14-10-7-5-3-1-2-4-6-8-11-15-21-16-12-9-13-17(19)20/h1-16H2,(H,19,20)/i18-1.
What are the key properties of 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid?
5-(12-(18F)fluorododecylsulfanyl)pentanoic acid has a molecular weight of 319.52 g/mol, XLogP of 5.84, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12-(18F)fluorododecylsulfanyl)pentanoic acid is sourced from PubChem (CID 71462600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).