triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid

C11H25F3NO6S2+ — CID 87059938

IUPACtriethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H23NO3S.CHF3O3S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;2-1(3,4)8(5,6)7/h4-10H2,1-3H3;(H,5,6,7)/p+1
InChIKeyVFPABYVKZSOQCD-UHFFFAOYSA-O
MW388.45 g/mol
LogP1.92
Rot. Bonds8

About triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid

triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid (PubChem CID 87059938) has the molecular formula C11H25F3NO6S2+ and a molecular weight of 388.45 g/mol. Its IUPAC name is triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametriethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid
PubChem CID87059938
Molecular FormulaC11H25F3NO6S2+
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nametriethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H23NO3S.CHF3O3S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;2-1(3,4)8(5,6)7/h4-10H2,1-3H3;(H,5,6,7)/p+1
InChIKeyVFPABYVKZSOQCD-UHFFFAOYSA-O
XLogP1.92
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid?
The IUPAC name of triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid (CID 87059938) is triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid.
What is the SMILES notation for triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid?
The canonical SMILES for triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid is CC[N+](CC)(CC)CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid?
The InChIKey is VFPABYVKZSOQCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H23NO3S.CHF3O3S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;2-1(3,4)8(5,6)7/h4-10H2,1-3H3;(H,5,6,7)/p+1.
What are the key properties of triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid?
triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid has a molecular weight of 388.45 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87059938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).