ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate

C16H14F3NO4S — CID 86596855

IUPACethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C16H14F3NO4S/c1-2-24-15(21)13-7-3-5-11(9-13)12-6-4-8-14(10-12)20-25(22,23)16(17,18)19/h3-10,20H,2H2,1H3
InChIKeyTYRYWDOFDUPZEJ-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.79
Rot. Bonds5

About ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate

ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate (PubChem CID 86596855) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
PubChem CID86596855
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Nameethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C16H14F3NO4S/c1-2-24-15(21)13-7-3-5-11(9-13)12-6-4-8-14(10-12)20-25(22,23)16(17,18)19/h3-10,20H,2H2,1H3
InChIKeyTYRYWDOFDUPZEJ-UHFFFAOYSA-N
XLogP3.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
sodium N-(3-ethoxycarbonylphenyl)sulfamate
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ethyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 5088845
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 100694632
ethyl 3-[(3-fluoro-4-methoxyphenyl)sulfonylamino]benzoate
CID 28633152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate?
The IUPAC name of ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate (CID 86596855) is ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate?
The InChIKey is TYRYWDOFDUPZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-2-24-15(21)13-7-3-5-11(9-13)12-6-4-8-14(10-12)20-25(22,23)16(17,18)19/h3-10,20H,2H2,1H3.
What are the key properties of ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate?
ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate has a molecular weight of 373.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate is sourced from PubChem (CID 86596855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).