3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid

C14H9BrF3NO7S — CID 155561018

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C14H9BrF3NO7S/c15-6-1-2-10(20)11(3-6)27(24,25)19-9-5-7(26-14(16,17)18)4-8(12(9)21)13(22)23/h1-5,19-21H,(H,22,23)
InChIKeyHJSHYSJMDZOUAB-UHFFFAOYSA-N
MW472.19 g/mol
LogP3.26
Rot. Bonds5

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid (PubChem CID 155561018) has the molecular formula C14H9BrF3NO7S and a molecular weight of 472.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
PubChem CID155561018
Molecular FormulaC14H9BrF3NO7S
Molecular Weight472.19 g/mol
Exact Mass470.92
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C14H9BrF3NO7S/c15-6-1-2-10(20)11(3-6)27(24,25)19-9-5-7(26-14(16,17)18)4-8(12(9)21)13(22)23/h1-5,19-21H,(H,22,23)
InChIKeyHJSHYSJMDZOUAB-UHFFFAOYSA-N
XLogP3.26
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.19
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid (CID 155561018) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The InChIKey is HJSHYSJMDZOUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO7S/c15-6-1-2-10(20)11(3-6)27(24,25)19-9-5-7(26-14(16,17)18)4-8(12(9)21)13(22)23/h1-5,19-21H,(H,22,23).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid has a molecular weight of 472.19 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 155561018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).