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

C22H19F9O7S — CID 157225419

IUPACmethyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCCc1ccc(C(=O)OC)cc1C(F)(F)F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2.C10H6F6O5S/c1-3-4-8-5-6-9(11(16)17-2)7-10(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/h5-7H,3-4H2,1-2H3;2-4H,1H3
InChIKeyATMBSFIRCKFIRO-UHFFFAOYSA-N
MW598.44 g/mol
LogP6.16
Rot. Bonds6

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

methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 157225419) has the molecular formula C22H19F9O7S and a molecular weight of 598.44 g/mol. Its IUPAC name is methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID157225419
Molecular FormulaC22H19F9O7S
Molecular Weight598.44 g/mol
Exact Mass598.07
IUPAC Namemethyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCCc1ccc(C(=O)OC)cc1C(F)(F)F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2.C10H6F6O5S/c1-3-4-8-5-6-9(11(16)17-2)7-10(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/h5-7H,3-4H2,1-2H3;2-4H,1H3
InChIKeyATMBSFIRCKFIRO-UHFFFAOYSA-N
XLogP6.16
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.44
LogP ≤ 56.16
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-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 157225419) is methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is CCCc1ccc(C(=O)OC)cc1C(F)(F)F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is ATMBSFIRCKFIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2.C10H6F6O5S/c1-3-4-8-5-6-9(11(16)17-2)7-10(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/h5-7H,3-4H2,1-2H3;2-4H,1H3.
What are the key properties of methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 598.44 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 157225419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).