methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate

C32H37F3O8S — CID 157482622

IUPACmethyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC)c2)c(C(C)(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C19H22O3.C13H15F3O5S/c1-19(2,3)17-12-14(18(20)22-5)9-10-16(17)13-7-6-8-15(11-13)21-4;1-12(2,3)9-7-8(11(17)20-4)5-6-10(9)21-22(18,19)13(14,15)16/h6-12H,1-5H3;5-7H,1-4H3
InChIKeyBWIIXMQXPZAQFZ-UHFFFAOYSA-N
MW638.70 g/mol
LogP7.45
Rot. Bonds6

About methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 157482622) has the molecular formula C32H37F3O8S and a molecular weight of 638.70 g/mol. Its IUPAC name is methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID157482622
Molecular FormulaC32H37F3O8S
Molecular Weight638.70 g/mol
Exact Mass638.22
IUPAC Namemethyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC)c2)c(C(C)(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C19H22O3.C13H15F3O5S/c1-19(2,3)17-12-14(18(20)22-5)9-10-16(17)13-7-6-8-15(11-13)21-4;1-12(2,3)9-7-8(11(17)20-4)5-6-10(9)21-22(18,19)13(14,15)16/h6-12H,1-5H3;5-7H,1-4H3
InChIKeyBWIIXMQXPZAQFZ-UHFFFAOYSA-N
XLogP7.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-bis[[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]methyl]benzoate
CID 137648375
Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
[1-(4-Methoxyphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 101795265
Methyl 2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)benzoate
CID 156769869
Methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate
CID 156769870
2-[4-(2-Carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
Methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
CID 10862986
Methyl 3-methoxy-4-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 11753017
Methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 102104167
[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 102416394
3-Ethyl-4,5,7-trimethoxy-2-trifluoromethyl-sulfonyloxy-9,10-anthraquinone
CID 129741158
Ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate (CID 157482622) is methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(-c2cccc(OC)c2)c(C(C)(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is BWIIXMQXPZAQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3.C13H15F3O5S/c1-19(2,3)17-12-14(18(20)22-5)9-10-16(17)13-7-6-8-15(11-13)21-4;1-12(2,3)9-7-8(11(17)20-4)5-6-10(9)21-22(18,19)13(14,15)16/h6-12H,1-5H3;5-7H,1-4H3.
What are the key properties of methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 638.70 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 157482622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).