(2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid

C7H15F3N2O5S — CID 175969375

IUPAC(2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid
SMILESNCCCC[C@H](N)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H14N2O2.CHF3O3S/c7-4-2-1-3-5(8)6(9)10;2-1(3,4)8(5,6)7/h5H,1-4,7-8H2,(H,9,10);(H,5,6,7)/t5-;/m0./s1
InChIKeyMNCLZLXWZARXHL-JEDNCBNOSA-N
MW296.27 g/mol
LogP-0.08
Rot. Bonds5

About (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid

(2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid (PubChem CID 175969375) has the molecular formula C7H15F3N2O5S and a molecular weight of 296.27 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid
PubChem CID175969375
Molecular FormulaC7H15F3N2O5S
Molecular Weight296.27 g/mol
Exact Mass296.07
IUPAC Name(2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid
SMILESNCCCC[C@H](N)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H14N2O2.CHF3O3S/c7-4-2-1-3-5(8)6(9)10;2-1(3,4)8(5,6)7/h5H,1-4,7-8H2,(H,9,10);(H,5,6,7)/t5-;/m0./s1
InChIKeyMNCLZLXWZARXHL-JEDNCBNOSA-N
XLogP-0.08
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid (CID 175969375) is (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid is NCCCC[C@H](N)C(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid?
The InChIKey is MNCLZLXWZARXHL-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.CHF3O3S/c7-4-2-1-3-5(8)6(9)10;2-1(3,4)8(5,6)7/h5H,1-4,7-8H2,(H,9,10);(H,5,6,7)/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid?
(2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid has a molecular weight of 296.27 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175969375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).