methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate

C12H13F3O6S — CID 18398697

IUPACmethyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OC(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O6S/c1-7(2)20-8-4-5-9(11(16)19-3)10(6-8)21-22(17,18)12(13,14)15/h4-7H,1-3H3
InChIKeyMSBFHAOEAJTSFW-UHFFFAOYSA-N
MW342.29 g/mol
LogP2.49
Rot. Bonds5

About methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate

methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 18398697) has the molecular formula C12H13F3O6S and a molecular weight of 342.29 g/mol. Its IUPAC name is methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID18398697
Molecular FormulaC12H13F3O6S
Molecular Weight342.29 g/mol
Exact Mass342.04
IUPAC Namemethyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OC(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O6S/c1-7(2)20-8-4-5-9(11(16)19-3)10(6-8)21-22(17,18)12(13,14)15/h4-7H,1-3H3
InChIKeyMSBFHAOEAJTSFW-UHFFFAOYSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate (CID 18398697) is methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(OC(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is MSBFHAOEAJTSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O6S/c1-7(2)20-8-4-5-9(11(16)19-3)10(6-8)21-22(17,18)12(13,14)15/h4-7H,1-3H3.
What are the key properties of methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 342.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 18398697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).