amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate

C26H56F3NO3PS+ — CID 174815242

IUPACamino(trioctyl)phosphanium;methyl trifluoromethanesulfonate
SMILESCCCCCCCC[P+](N)(CCCCCCCC)CCCCCCCC.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C24H53NP.C2H3F3O3S/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-8-9(6,7)2(3,4)5/h4-25H2,1-3H3;1H3/q+1;
InChIKeyCLECMUIYWSFFES-UHFFFAOYSA-N
MW550.77 g/mol
LogP9.44
Rot. Bonds22

About amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate

amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate (PubChem CID 174815242) has the molecular formula C26H56F3NO3PS+ and a molecular weight of 550.77 g/mol. Its IUPAC name is amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameamino(trioctyl)phosphanium;methyl trifluoromethanesulfonate
PubChem CID174815242
Molecular FormulaC26H56F3NO3PS+
Molecular Weight550.77 g/mol
Exact Mass550.37
IUPAC Nameamino(trioctyl)phosphanium;methyl trifluoromethanesulfonate
SMILESCCCCCCCC[P+](N)(CCCCCCCC)CCCCCCCC.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C24H53NP.C2H3F3O3S/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-8-9(6,7)2(3,4)5/h4-25H2,1-3H3;1H3/q+1;
InChIKeyCLECMUIYWSFFES-UHFFFAOYSA-N
XLogP9.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-fluorononyl trifluoromethanesulfonate
CID 122369701
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
tributyl(trifluoromethylsulfonyloxy)phosphanium
CID 87465902
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
tricosane;trifluoromethanesulfonic acid
CID 161255361
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
pentacosan-13-amine;sulfuric acid
CID 135341364
nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
hexyl 2-(trifluoromethylsulfonyloxy)acetate
CID 131725253

Frequently Asked Questions

What is the IUPAC name of amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate?
The IUPAC name of amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate (CID 174815242) is amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate.
What is the SMILES notation for amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate?
The canonical SMILES for amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate is CCCCCCCC[P+](N)(CCCCCCCC)CCCCCCCC.COS(=O)(=O)C(F)(F)F.
What is the InChIKey of amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate?
The InChIKey is CLECMUIYWSFFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53NP.C2H3F3O3S/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-8-9(6,7)2(3,4)5/h4-25H2,1-3H3;1H3/q+1;.
What are the key properties of amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate?
amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate has a molecular weight of 550.77 g/mol, XLogP of 9.44, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate is sourced from PubChem (CID 174815242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).