ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate

C17H15F3O5S — CID 102255210

IUPACethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O5S/c1-3-24-16(21)14-10-13(12-6-4-11(2)5-7-12)8-9-15(14)25-26(22,23)17(18,19)20/h4-10H,3H2,1-2H3
InChIKeyKESXYFMLESMVQK-UHFFFAOYSA-N
MW388.36 g/mol
LogP4.07
Rot. Bonds5

About ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate

ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 102255210) has the molecular formula C17H15F3O5S and a molecular weight of 388.36 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID102255210
Molecular FormulaC17H15F3O5S
Molecular Weight388.36 g/mol
Exact Mass388.06
IUPAC Nameethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O5S/c1-3-24-16(21)14-10-13(12-6-4-11(2)5-7-12)8-9-15(14)25-26(22,23)17(18,19)20/h4-10H,3H2,1-2H3
InChIKeyKESXYFMLESMVQK-UHFFFAOYSA-N
XLogP4.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(2,2-dioxo-1,2lambda6-benzoxathiin-6-yl)benzoate
CID 118729385
Methyl 2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylate
CID 491921
Diflunisal di-methyl derivative
CID 527309
Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
4-Butyl 4'-[(aminosulfonyl)oxy][1,1'-biphenyl]-4-carboxylate
CID 10405528
4-Propyl 4'-[(aminosulfonyl)oxy][1,1'-biphenyl]-4-carboxylate
CID 10472120
Ethyl 2',4'-Difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylate
CID 23078331
5-[4-(Carboxymethyl)phenyl]-2-nonoxybenzoic acid
CID 166642571
5-(4-Carboxyphenyl)-2-nonoxybenzoic acid
CID 171991069
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
Ethyl 2-(trifluoromethylsulfonyloxy)benzoate
CID 2758937

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate (CID 102255210) is ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1cc(-c2ccc(C)cc2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is KESXYFMLESMVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O5S/c1-3-24-16(21)14-10-13(12-6-4-11(2)5-7-12)8-9-15(14)25-26(22,23)17(18,19)20/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate?
ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 388.36 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 102255210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).