methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate

C23H27F3O7S — CID 159392495

IUPACmethyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCCCCCc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H20O2.C9H7F3O5S/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2;1-16-8(13)6-2-4-7(5-3-6)17-18(14,15)9(10,11)12/h8-11H,3-7H2,1-2H3;2-5H,1H3
InChIKeyLMHJRIXLIJREMT-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.30
Rot. Bonds9

About methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate

methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 159392495) has the molecular formula C23H27F3O7S and a molecular weight of 504.52 g/mol. Its IUPAC name is methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID159392495
Molecular FormulaC23H27F3O7S
Molecular Weight504.52 g/mol
Exact Mass504.14
IUPAC Namemethyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCCCCCc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H20O2.C9H7F3O5S/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2;1-16-8(13)6-2-4-7(5-3-6)17-18(14,15)9(10,11)12/h8-11H,3-7H2,1-2H3;2-5H,1H3
InChIKeyLMHJRIXLIJREMT-UHFFFAOYSA-N
XLogP5.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate (CID 159392495) is methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate is CCCCCCc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is LMHJRIXLIJREMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C9H7F3O5S/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2;1-16-8(13)6-2-4-7(5-3-6)17-18(14,15)9(10,11)12/h8-11H,3-7H2,1-2H3;2-5H,1H3.
What are the key properties of methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 504.52 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hexylbenzoate;methyl 4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 159392495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).