1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium

C10H16F6NO4S2+ — CID 89479571

IUPAC1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium
SMILESO=S(=O)(CCC[N+]1(CS(=O)(=O)C(F)(F)F)CCCC1)C(F)(F)F
InChIInChI=1S/C10H16F6NO4S2/c11-9(12,13)22(18,19)7-3-6-17(4-1-2-5-17)8-23(20,21)10(14,15)16/h1-8H2/q+1
InChIKeyRWDABXHIPLFRPZ-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.81
Rot. Bonds6

About 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium

1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium (PubChem CID 89479571) has the molecular formula C10H16F6NO4S2+ and a molecular weight of 392.36 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium
PubChem CID89479571
Molecular FormulaC10H16F6NO4S2+
Molecular Weight392.36 g/mol
Exact Mass392.04
IUPAC Name1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium
SMILESO=S(=O)(CCC[N+]1(CS(=O)(=O)C(F)(F)F)CCCC1)C(F)(F)F
InChIInChI=1S/C10H16F6NO4S2/c11-9(12,13)22(18,19)7-3-6-17(4-1-2-5-17)8-23(20,21)10(14,15)16/h1-8H2/q+1
InChIKeyRWDABXHIPLFRPZ-UHFFFAOYSA-N
XLogP1.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium?
The IUPAC name of 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium (CID 89479571) is 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium?
The canonical SMILES for 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium is O=S(=O)(CCC[N+]1(CS(=O)(=O)C(F)(F)F)CCCC1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium?
The InChIKey is RWDABXHIPLFRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6NO4S2/c11-9(12,13)22(18,19)7-3-6-17(4-1-2-5-17)8-23(20,21)10(14,15)16/h1-8H2/q+1.
What are the key properties of 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium?
1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium has a molecular weight of 392.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonylmethyl)-1-[3-(trifluoromethylsulfonyl)propyl]pyrrolidin-1-ium is sourced from PubChem (CID 89479571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).