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

C12H16F3NO3S2 — CID 101362516

IUPAC[(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@@H](S)CNCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S2/c13-12(14,15)21(17,18)19-9-11(20)8-16-7-6-10-4-2-1-3-5-10/h1-5,11,16,20H,6-9H2/t11-/m0/s1
InChIKeySDSOJXFIJMICNO-NSHDSACASA-N
MW343.39 g/mol
LogP1.98
Rot. Bonds8

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

[(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate (PubChem CID 101362516) has the molecular formula C12H16F3NO3S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
PubChem CID101362516
Molecular FormulaC12H16F3NO3S2
Molecular Weight343.39 g/mol
Exact Mass343.05
IUPAC Name[(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@@H](S)CNCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S2/c13-12(14,15)21(17,18)19-9-11(20)8-16-7-6-10-4-2-1-3-5-10/h1-5,11,16,20H,6-9H2/t11-/m0/s1
InChIKeySDSOJXFIJMICNO-NSHDSACASA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
CID 101362518
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
CID 86626735
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
1-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethylamino)propan-2-ol
CID 60634058
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
CID 101332296
(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
(2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 2116069
[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 10373193

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate (CID 101362516) is [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate is O=S(=O)(OC[C@@H](S)CNCCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate?
The InChIKey is SDSOJXFIJMICNO-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3NO3S2/c13-12(14,15)21(17,18)19-9-11(20)8-16-7-6-10-4-2-1-3-5-10/h1-5,11,16,20H,6-9H2/t11-/m0/s1.
What are the key properties of [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate?
[(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate has a molecular weight of 343.39 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate is sourced from PubChem (CID 101362516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).