[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate

C11H14F3NO3S2 — CID 101362518

IUPAC[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@@H](S)CNCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H14F3NO3S2/c12-11(13,14)20(16,17)18-8-10(19)7-15-6-9-4-2-1-3-5-9/h1-5,10,15,19H,6-8H2/t10-/m0/s1
InChIKeyIABJDEINNJSFMW-JTQLQIEISA-N
MW329.37 g/mol
LogP1.94
Rot. Bonds7

About [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate

[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate (PubChem CID 101362518) has the molecular formula C11H14F3NO3S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
PubChem CID101362518
Molecular FormulaC11H14F3NO3S2
Molecular Weight329.37 g/mol
Exact Mass329.04
IUPAC Name[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@@H](S)CNCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H14F3NO3S2/c12-11(13,14)20(16,17)18-8-10(19)7-15-6-9-4-2-1-3-5-9/h1-5,10,15,19H,6-8H2/t10-/m0/s1
InChIKeyIABJDEINNJSFMW-JTQLQIEISA-N
XLogP1.94
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate (CID 101362518) is [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate is O=S(=O)(OC[C@@H](S)CNCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate?
The InChIKey is IABJDEINNJSFMW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14F3NO3S2/c12-11(13,14)20(16,17)18-8-10(19)7-15-6-9-4-2-1-3-5-9/h1-5,10,15,19H,6-8H2/t10-/m0/s1.
What are the key properties of [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate?
[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate has a molecular weight of 329.37 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate is sourced from PubChem (CID 101362518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).