methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate

C11H12F3NO4S — CID 166446317

IUPACmethyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H12F3NO4S/c1-19-10(16)7-9(8-5-3-2-4-6-8)15-20(17,18)11(12,13)14/h2-6,9,15H,7H2,1H3/t9-/m0/s1
InChIKeyXSJAQZQKBHYNEM-VIFPVBQESA-N
MW311.28 g/mol
LogP1.73
Rot. Bonds5

About methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate

methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate (PubChem CID 166446317) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate
PubChem CID166446317
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Namemethyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H12F3NO4S/c1-19-10(16)7-9(8-5-3-2-4-6-8)15-20(17,18)11(12,13)14/h2-6,9,15H,7H2,1H3/t9-/m0/s1
InChIKeyXSJAQZQKBHYNEM-VIFPVBQESA-N
XLogP1.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate?
The IUPAC name of methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate (CID 166446317) is methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate.
What is the SMILES notation for methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate?
The canonical SMILES for methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate is COC(=O)C[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate?
The InChIKey is XSJAQZQKBHYNEM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-19-10(16)7-9(8-5-3-2-4-6-8)15-20(17,18)11(12,13)14/h2-6,9,15H,7H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate?
methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate has a molecular weight of 311.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate is sourced from PubChem (CID 166446317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).