methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate

C22H17F9O7S — CID 158344532

IUPACmethyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(C(F)(F)F)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O2.C10H6F6O5S/c1-17-11(16)8-4-5-9(7-2-3-7)10(6-8)12(13,14)15;1-20-8(17)5-2-3-7(6(4-5)9(11,12)13)21-22(18,19)10(14,15)16/h4-7H,2-3H2,1H3;2-4H,1H3
InChIKeyGROLBAWLROPCCK-UHFFFAOYSA-N
MW596.42 g/mol
LogP6.09
Rot. Bonds5

About methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 158344532) has the molecular formula C22H17F9O7S and a molecular weight of 596.42 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID158344532
Molecular FormulaC22H17F9O7S
Molecular Weight596.42 g/mol
Exact Mass596.06
IUPAC Namemethyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(C(F)(F)F)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O2.C10H6F6O5S/c1-17-11(16)8-4-5-9(7-2-3-7)10(6-8)12(13,14)15;1-20-8(17)5-2-3-7(6(4-5)9(11,12)13)21-22(18,19)10(14,15)16/h4-7H,2-3H2,1H3;2-4H,1H3
InChIKeyGROLBAWLROPCCK-UHFFFAOYSA-N
XLogP6.09
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.42
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 158344532) is methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(C2CC2)c(C(F)(F)F)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is GROLBAWLROPCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2.C10H6F6O5S/c1-17-11(16)8-4-5-9(7-2-3-7)10(6-8)12(13,14)15;1-20-8(17)5-2-3-7(6(4-5)9(11,12)13)21-22(18,19)10(14,15)16/h4-7H,2-3H2,1H3;2-4H,1H3.
What are the key properties of methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 596.42 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 158344532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).