2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride

C10H13ClF11NS — CID 87104514

IUPAC2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride
SMILES[Cl-].[NH3+]CCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F11NS.ClH/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21;/h1-5,22H2;1H
InChIKeyZSQMYBLYSFFHEK-UHFFFAOYSA-N
MW423.72 g/mol
LogP0.85
Rot. Bonds9

About 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride

2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride (PubChem CID 87104514) has the molecular formula C10H13ClF11NS and a molecular weight of 423.72 g/mol. Its IUPAC name is 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride.

Molecular Properties

Compound Name2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride
PubChem CID87104514
Molecular FormulaC10H13ClF11NS
Molecular Weight423.72 g/mol
Exact Mass423.03
IUPAC Name2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride
SMILES[Cl-].[NH3+]CCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F11NS.ClH/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21;/h1-5,22H2;1H
InChIKeyZSQMYBLYSFFHEK-UHFFFAOYSA-N
XLogP0.85
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.72
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride?
The IUPAC name of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride (CID 87104514) is 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride.
What is the SMILES notation for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride?
The canonical SMILES for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride is [Cl-].[NH3+]CCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride?
The InChIKey is ZSQMYBLYSFFHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F11NS.ClH/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21;/h1-5,22H2;1H.
What are the key properties of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride?
2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride has a molecular weight of 423.72 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium chloride is sourced from PubChem (CID 87104514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).