triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate

C11H24F3NO6S2 — CID 87059937

IUPACtriethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate
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)
InChIKeyVFPABYVKZSOQCD-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.58
Rot. Bonds8

About triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate

triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate (PubChem CID 87059937) has the molecular formula C11H24F3NO6S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametriethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate
PubChem CID87059937
Molecular FormulaC11H24F3NO6S2
Molecular Weight387.44 g/mol
Exact Mass387.10
IUPAC Nametriethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate
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)
InChIKeyVFPABYVKZSOQCD-UHFFFAOYSA-N
XLogP1.58
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.58
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 triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate?
The IUPAC name of triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate (CID 87059937) is triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate 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;trifluoromethanesulfonate?
The InChIKey is VFPABYVKZSOQCD-UHFFFAOYSA-N. 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).
What are the key properties of triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate?
triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate has a molecular weight of 387.44 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87059937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).