triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate

C10H22F3NO6S2 — CID 87059977

IUPACtriethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)CCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H21NO3S.CHF3O3S/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;2-1(3,4)8(5,6)7/h4-9H2,1-3H3;(H,5,6,7)
InChIKeyLUQLNWTWWCRAJE-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.19
Rot. Bonds7

About triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate

triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate (PubChem CID 87059977) has the molecular formula C10H22F3NO6S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametriethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
PubChem CID87059977
Molecular FormulaC10H22F3NO6S2
Molecular Weight373.42 g/mol
Exact Mass373.08
IUPAC Nametriethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)CCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H21NO3S.CHF3O3S/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;2-1(3,4)8(5,6)7/h4-9H2,1-3H3;(H,5,6,7)
InChIKeyLUQLNWTWWCRAJE-UHFFFAOYSA-N
XLogP1.19
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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(3-sulfopropyl)azanium;trifluoromethanesulfonate?
The IUPAC name of triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate (CID 87059977) is triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate is CC[N+](CC)(CC)CCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate?
The InChIKey is LUQLNWTWWCRAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S.CHF3O3S/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;2-1(3,4)8(5,6)7/h4-9H2,1-3H3;(H,5,6,7).
What are the key properties of triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate?
triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate has a molecular weight of 373.42 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87059977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).