diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate

C9H19F3O6S3 — CID 87059924

IUPACdiethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate
SMILESCC[S+](CC)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18O3S2.CHF3O3S/c1-3-12(4-2)7-5-6-8-13(9,10)11;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7)
InChIKeyWHUGXAGGFQQLJM-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.36
Rot. Bonds7

About diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate

diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate (PubChem CID 87059924) has the molecular formula C9H19F3O6S3 and a molecular weight of 376.44 g/mol. Its IUPAC name is diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate
PubChem CID87059924
Molecular FormulaC9H19F3O6S3
Molecular Weight376.44 g/mol
Exact Mass376.03
IUPAC Namediethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate
SMILESCC[S+](CC)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18O3S2.CHF3O3S/c1-3-12(4-2)7-5-6-8-13(9,10)11;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7)
InChIKeyWHUGXAGGFQQLJM-UHFFFAOYSA-N
XLogP1.36
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

diethyl(2-methoxyethyl)sulfanium;trifluoromethanesulfonate
CID 157442403
ethylazanyliumylethane; trifluoromethanesulfonate
CID 53431550
oxygen(2-);bis(trifluoromethanesulfonate);zirconium(4+)
CID 24866233
octane-1,8-disulfonic acid
CID 18172926
gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
azane;octadecane-1-sulfonic acid
CID 173437409
azanium octadecane-1-sulfonic acid
CID 20560144
triethylphosphanium;trifluoromethanesulfonate
CID 158854651
methanamine;pentane-1-sulfonic acid
CID 87578509
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972

Frequently Asked Questions

What is the IUPAC name of diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate (CID 87059924) is diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate is CC[S+](CC)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is WHUGXAGGFQQLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S2.CHF3O3S/c1-3-12(4-2)7-5-6-8-13(9,10)11;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7).
What are the key properties of diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate?
diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 376.44 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(4-sulfobutyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87059924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).