4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid

C14H10F3NO4S — CID 697781

IUPAC4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)10-2-1-3-12(8-10)23(21,22)18-11-6-4-9(5-7-11)13(19)20/h1-8,18H,(H,19,20)
InChIKeyNJEQBXPASRIDHG-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.20
Rot. Bonds4

About 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid

4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 697781) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
PubChem CID697781
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)10-2-1-3-12(8-10)23(21,22)18-11-6-4-9(5-7-11)13(19)20/h1-8,18H,(H,19,20)
InChIKeyNJEQBXPASRIDHG-UHFFFAOYSA-N
XLogP3.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
CID 174539218
N-benzyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2548502
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
N-[2-(diethylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 3691485
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 159129697
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546
N-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3851411

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid (CID 697781) is 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is NJEQBXPASRIDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c15-14(16,17)10-2-1-3-12(8-10)23(21,22)18-11-6-4-9(5-7-11)13(19)20/h1-8,18H,(H,19,20).
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid?
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 345.30 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 697781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).