2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium

C21H21F3NO5PS — CID 159655110

IUPAC2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium
SMILESNCC(=O)O.O=S(=O)([O-])C(F)(F)F.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C2H5NO2.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2(4)5;2-1(3,4)8(5,6)7/h1-15H;1,3H2,(H,4,5);(H,5,6,7)
InChIKeyMSBMYOKSSCQJLL-UHFFFAOYSA-N
MW487.44 g/mol
LogP2.26
Rot. Bonds4

About 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium

2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium (PubChem CID 159655110) has the molecular formula C21H21F3NO5PS and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium.

Molecular Properties

Compound Name2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium
PubChem CID159655110
Molecular FormulaC21H21F3NO5PS
Molecular Weight487.44 g/mol
Exact Mass487.08
IUPAC Name2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium
SMILESNCC(=O)O.O=S(=O)([O-])C(F)(F)F.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C2H5NO2.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2(4)5;2-1(3,4)8(5,6)7/h1-15H;1,3H2,(H,4,5);(H,5,6,7)
InChIKeyMSBMYOKSSCQJLL-UHFFFAOYSA-N
XLogP2.26
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Aminoacetic acid;trifluoromethanesulfonic acid;triphenylphosphane
CID 171932997
(Carboxymethylamino)-triphenylphosphanium
CID 13429026
[Amino(carboxy)methyl]-triphenylphosphanium
CID 129837735

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium?
The IUPAC name of 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium (CID 159655110) is 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium.
What is the SMILES notation for 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium?
The canonical SMILES for 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium is NCC(=O)O.O=S(=O)([O-])C(F)(F)F.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium?
The InChIKey is MSBMYOKSSCQJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C2H5NO2.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2(4)5;2-1(3,4)8(5,6)7/h1-15H;1,3H2,(H,4,5);(H,5,6,7).
What are the key properties of 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium?
2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium has a molecular weight of 487.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;trifluoromethanesulfonate;triphenylphosphanium is sourced from PubChem (CID 159655110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).