ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate

C25H31F3O9S — CID 157423807

IUPACethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(CC(C)C)c(OC)c1.CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C14H20O3.C11H11F3O6S/c1-5-17-14(15)12-7-6-11(8-10(2)3)13(9-12)16-4;1-3-19-10(15)7-4-5-8(9(6-7)18-2)20-21(16,17)11(12,13)14/h6-7,9-10H,5,8H2,1-4H3;4-6H,3H2,1-2H3
InChIKeyBPSLTELPVNEWBG-UHFFFAOYSA-N
MW564.58 g/mol
LogP5.17
Rot. Bonds10

About ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate

ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 157423807) has the molecular formula C25H31F3O9S and a molecular weight of 564.58 g/mol. Its IUPAC name is ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID157423807
Molecular FormulaC25H31F3O9S
Molecular Weight564.58 g/mol
Exact Mass564.16
IUPAC Nameethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(CC(C)C)c(OC)c1.CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C14H20O3.C11H11F3O6S/c1-5-17-14(15)12-7-6-11(8-10(2)3)13(9-12)16-4;1-3-19-10(15)7-4-5-8(9(6-7)18-2)20-21(16,17)11(12,13)14/h6-7,9-10H,5,8H2,1-4H3;4-6H,3H2,1-2H3
InChIKeyBPSLTELPVNEWBG-UHFFFAOYSA-N
XLogP5.17
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate (CID 157423807) is ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1ccc(CC(C)C)c(OC)c1.CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1.
What is the InChIKey of ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is BPSLTELPVNEWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C11H11F3O6S/c1-5-17-14(15)12-7-6-11(8-10(2)3)13(9-12)16-4;1-3-19-10(15)7-4-5-8(9(6-7)18-2)20-21(16,17)11(12,13)14/h6-7,9-10H,5,8H2,1-4H3;4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate?
ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 564.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 157423807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).