methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

C11H11F3O5S — CID 59096837

IUPACmethyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILES[2H]C(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C11H11F3O5S/c1-18-10(15)7-4-8-2-5-9(6-3-8)19-20(16,17)11(12,13)14/h2-3,5-6H,4,7H2,1H3/i7D
InChIKeyPKFMCLUFGXNQQA-WHRKIXHSSA-N
MW313.27 g/mol
LogP2.02
Rot. Bonds5

About methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 59096837) has the molecular formula C11H11F3O5S and a molecular weight of 313.27 g/mol. Its IUPAC name is methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID59096837
Molecular FormulaC11H11F3O5S
Molecular Weight313.27 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILES[2H]C(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C11H11F3O5S/c1-18-10(15)7-4-8-2-5-9(6-3-8)19-20(16,17)11(12,13)14/h2-3,5-6H,4,7H2,1H3/i7D
InChIKeyPKFMCLUFGXNQQA-WHRKIXHSSA-N
XLogP2.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160906963
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate
CID 31068739
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 91749157
methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate
CID 86625402
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785

Frequently Asked Questions

What is the IUPAC name of methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 59096837) is methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is [2H]C(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is PKFMCLUFGXNQQA-WHRKIXHSSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-18-10(15)7-4-8-2-5-9(6-3-8)19-20(16,17)11(12,13)14/h2-3,5-6H,4,7H2,1H3/i7D.
What are the key properties of methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 313.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 59096837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).