trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium

C8H19F3NO6S2+ — CID 87059940

IUPACtrifluoromethanesulfonic acid;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)/p+1
InChIKeyOYIWBLODZXUUKY-UHFFFAOYSA-O
MW346.37 g/mol
LogP0.75
Rot. Bonds5

About trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium

trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium (PubChem CID 87059940) has the molecular formula C8H19F3NO6S2+ and a molecular weight of 346.37 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium
PubChem CID87059940
Molecular FormulaC8H19F3NO6S2+
Molecular Weight346.37 g/mol
Exact Mass346.06
IUPAC Nametrifluoromethanesulfonic acid;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)/p+1
InChIKeyOYIWBLODZXUUKY-UHFFFAOYSA-O
XLogP0.75
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
octane-1,8-disulfonic acid
CID 18172926
dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
CID 88828335
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
CID 88828317
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87089549
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
CID 158275519
CID 87263567
CID 87263567
butane-1,4-disulfonic acid;ethene
CID 173210763
pentane-1,5-disulfonic acid;hydrate
CID 133062445

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium?
The IUPAC name of trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium (CID 87059940) is trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium.
What is the SMILES notation for trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium?
The canonical SMILES for trifluoromethanesulfonic acid;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 trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium?
The InChIKey is OYIWBLODZXUUKY-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium?
trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium has a molecular weight of 346.37 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium is sourced from PubChem (CID 87059940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).