3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

C14H9F3NO4S- — CID 3458292

IUPAC3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
SMILESO=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)10-4-2-6-12(8-10)23(21,22)18-11-5-1-3-9(7-11)13(19)20/h1-8,18H,(H,19,20)/p-1
InChIKeyLTXNSYUJJVHELV-UHFFFAOYSA-M
MW344.29 g/mol
LogP1.87
Rot. Bonds4

About 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (PubChem CID 3458292) has the molecular formula C14H9F3NO4S- and a molecular weight of 344.29 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
PubChem CID3458292
Molecular FormulaC14H9F3NO4S-
Molecular Weight344.29 g/mol
Exact Mass344.02
IUPAC Name3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
SMILESO=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)10-4-2-6-12(8-10)23(21,22)18-11-5-1-3-9(7-11)13(19)20/h1-8,18H,(H,19,20)/p-1
InChIKeyLTXNSYUJJVHELV-UHFFFAOYSA-M
XLogP1.87
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
2-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 5203374
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17424474
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (CID 3458292) is 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is O=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The InChIKey is LTXNSYUJJVHELV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10F3NO4S/c15-14(16,17)10-4-2-6-12(8-10)23(21,22)18-11-5-1-3-9(7-11)13(19)20/h1-8,18H,(H,19,20)/p-1.
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate has a molecular weight of 344.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 3458292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).