12-(trifluoromethylsulfanyl)dodecylbenzene

C19H29F3S — CID 59366541

IUPAC12-(trifluoromethylsulfanyl)dodecylbenzene
SMILESFC(F)(F)SCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C19H29F3S/c20-19(21,22)23-17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,1-8,10,13-14,17H2
InChIKeyONJJNPQLHNEVNE-UHFFFAOYSA-N
MW346.50 g/mol
LogP7.38
Rot. Bonds13

About 12-(trifluoromethylsulfanyl)dodecylbenzene

12-(trifluoromethylsulfanyl)dodecylbenzene (PubChem CID 59366541) has the molecular formula C19H29F3S and a molecular weight of 346.50 g/mol. Its IUPAC name is 12-(trifluoromethylsulfanyl)dodecylbenzene.

Molecular Properties

Compound Name12-(trifluoromethylsulfanyl)dodecylbenzene
PubChem CID59366541
Molecular FormulaC19H29F3S
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC Name12-(trifluoromethylsulfanyl)dodecylbenzene
SMILESFC(F)(F)SCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C19H29F3S/c20-19(21,22)23-17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,1-8,10,13-14,17H2
InChIKeyONJJNPQLHNEVNE-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 12-(trifluoromethylsulfanyl)dodecylbenzene?
The IUPAC name of 12-(trifluoromethylsulfanyl)dodecylbenzene (CID 59366541) is 12-(trifluoromethylsulfanyl)dodecylbenzene.
What is the SMILES notation for 12-(trifluoromethylsulfanyl)dodecylbenzene?
The canonical SMILES for 12-(trifluoromethylsulfanyl)dodecylbenzene is FC(F)(F)SCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of 12-(trifluoromethylsulfanyl)dodecylbenzene?
The InChIKey is ONJJNPQLHNEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3S/c20-19(21,22)23-17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,1-8,10,13-14,17H2.
What are the key properties of 12-(trifluoromethylsulfanyl)dodecylbenzene?
12-(trifluoromethylsulfanyl)dodecylbenzene has a molecular weight of 346.50 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(trifluoromethylsulfanyl)dodecylbenzene is sourced from PubChem (CID 59366541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).