1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide

C12H15F13N2O2S — CID 165364182

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide
SMILESC[N+](C)(C)CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F13N2O2S/c1-27(2,3)6-4-5-26-30(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h4-6H2,1-3H3
InChIKeyIYEGKHOUXHEZTH-UHFFFAOYSA-N
MW498.31 g/mol
LogP4.48
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide (PubChem CID 165364182) has the molecular formula C12H15F13N2O2S and a molecular weight of 498.31 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide
PubChem CID165364182
Molecular FormulaC12H15F13N2O2S
Molecular Weight498.31 g/mol
Exact Mass498.06
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide
SMILESC[N+](C)(C)CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F13N2O2S/c1-27(2,3)6-4-5-26-30(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h4-6H2,1-3H3
InChIKeyIYEGKHOUXHEZTH-UHFFFAOYSA-N
XLogP4.48
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide (CID 165364182) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide is C[N+](C)(C)CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide?
The InChIKey is IYEGKHOUXHEZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F13N2O2S/c1-27(2,3)6-4-5-26-30(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h4-6H2,1-3H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide has a molecular weight of 498.31 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl-[3-(trimethylazaniumyl)propyl]azanide is sourced from PubChem (CID 165364182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).