diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium

C9H18F3O5S3+ — CID 87059926

IUPACdiethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium
SMILESCC[S+](CC)CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3O5S3/c1-3-18(4-2)7-5-6-8-19(13,14)17-20(15,16)9(10,11)12/h3-8H2,1-2H3/q+1
InChIKeyKEUMUSRMOAIUFU-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.62
Rot. Bonds9

About diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium

diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium (PubChem CID 87059926) has the molecular formula C9H18F3O5S3+ and a molecular weight of 359.43 g/mol. Its IUPAC name is diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium.

Molecular Properties

Compound Namediethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium
PubChem CID87059926
Molecular FormulaC9H18F3O5S3+
Molecular Weight359.43 g/mol
Exact Mass359.03
IUPAC Namediethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium
SMILESCC[S+](CC)CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3O5S3/c1-3-18(4-2)7-5-6-8-19(13,14)17-20(15,16)9(10,11)12/h3-8H2,1-2H3/q+1
InChIKeyKEUMUSRMOAIUFU-UHFFFAOYSA-N
XLogP1.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium?
The IUPAC name of diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium (CID 87059926) is diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium.
What is the SMILES notation for diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium?
The canonical SMILES for diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium is CC[S+](CC)CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium?
The InChIKey is KEUMUSRMOAIUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3O5S3/c1-3-18(4-2)7-5-6-8-19(13,14)17-20(15,16)9(10,11)12/h3-8H2,1-2H3/q+1.
What are the key properties of diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium?
diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium has a molecular weight of 359.43 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium is sourced from PubChem (CID 87059926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).