methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate

C12H13F3O6S — CID 22574944

IUPACmethyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(CCCO)c1
InChIInChI=1S/C12H13F3O6S/c1-20-11(17)9-4-5-10(8(7-9)3-2-6-16)21-22(18,19)12(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyZNKTVAMZQPDVLW-UHFFFAOYSA-N
MW342.29 g/mol
LogP1.63
Rot. Bonds6

About methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 22574944) has the molecular formula C12H13F3O6S and a molecular weight of 342.29 g/mol. Its IUPAC name is methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID22574944
Molecular FormulaC12H13F3O6S
Molecular Weight342.29 g/mol
Exact Mass342.04
IUPAC Namemethyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(CCCO)c1
InChIInChI=1S/C12H13F3O6S/c1-20-11(17)9-4-5-10(8(7-9)3-2-6-16)21-22(18,19)12(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyZNKTVAMZQPDVLW-UHFFFAOYSA-N
XLogP1.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
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 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 22574944) is methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(CCCO)c1.
What is the InChIKey of methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is ZNKTVAMZQPDVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O6S/c1-20-11(17)9-4-5-10(8(7-9)3-2-6-16)21-22(18,19)12(13,14)15/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 342.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 22574944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).