trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium

C8H18F3NO6S2 — CID 87059939

IUPACtrifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium
SMILESC[N+](C)(C)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H17NO3S.CHF3O3S/c1-8(2,3)6-4-5-7-12(9,10)11;2-1(3,4)8(5,6)7/h4-7H2,1-3H3;(H,5,6,7)
InChIKeyOYIWBLODZXUUKY-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.41
Rot. Bonds5

About trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium

trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium (PubChem CID 87059939) has the molecular formula C8H18F3NO6S2 and a molecular weight of 345.36 g/mol. Its IUPAC name is trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium
PubChem CID87059939
Molecular FormulaC8H18F3NO6S2
Molecular Weight345.36 g/mol
Exact Mass345.05
IUPAC Nametrifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium
SMILESC[N+](C)(C)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H17NO3S.CHF3O3S/c1-8(2,3)6-4-5-7-12(9,10)11;2-1(3,4)8(5,6)7/h4-7H2,1-3H3;(H,5,6,7)
InChIKeyOYIWBLODZXUUKY-UHFFFAOYSA-N
XLogP0.41
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium?
The IUPAC name of trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium (CID 87059939) is trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium.
What is the SMILES notation for trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium?
The canonical SMILES for trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium is C[N+](C)(C)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium?
The InChIKey is OYIWBLODZXUUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S.CHF3O3S/c1-8(2,3)6-4-5-7-12(9,10)11;2-1(3,4)8(5,6)7/h4-7H2,1-3H3;(H,5,6,7).
What are the key properties of trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium?
trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium has a molecular weight of 345.36 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium is sourced from PubChem (CID 87059939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).