[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate

C12H14F3NO4S2 — CID 11710161

IUPAC[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[S@](=O)/N=C/c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S2/c1-11(2,3)21(17)16-8-9-6-4-5-7-10(9)20-22(18,19)12(13,14)15/h4-8H,1-3H3/b16-8+/t21-/m0/s1
InChIKeyCYNOSUZDONXKBD-CJRTWVEFSA-N
MW357.38 g/mol
LogP2.80
Rot. Bonds4

About [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate

[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate (PubChem CID 11710161) has the molecular formula C12H14F3NO4S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate
PubChem CID11710161
Molecular FormulaC12H14F3NO4S2
Molecular Weight357.38 g/mol
Exact Mass357.03
IUPAC Name[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[S@](=O)/N=C/c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S2/c1-11(2,3)21(17)16-8-9-6-4-5-7-10(9)20-22(18,19)12(13,14)15/h4-8H,1-3H3/b16-8+/t21-/m0/s1
InChIKeyCYNOSUZDONXKBD-CJRTWVEFSA-N
XLogP2.80
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate (CID 11710161) is [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate is CC(C)(C)[S@](=O)/N=C/c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is CYNOSUZDONXKBD-CJRTWVEFSA-N. The full InChI is InChI=1S/C12H14F3NO4S2/c1-11(2,3)21(17)16-8-9-6-4-5-7-10(9)20-22(18,19)12(13,14)15/h4-8H,1-3H3/b16-8+/t21-/m0/s1.
What are the key properties of [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate?
[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 357.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11710161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).