4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid

C13H7Cl4NO4S — CID 71300315

IUPAC4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)
InChIKeyDBDDOCJSWVIZAN-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.80
Rot. Bonds4

About 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid

4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid (PubChem CID 71300315) has the molecular formula C13H7Cl4NO4S and a molecular weight of 415.08 g/mol. Its IUPAC name is 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
PubChem CID71300315
Molecular FormulaC13H7Cl4NO4S
Molecular Weight415.08 g/mol
Exact Mass412.88
IUPAC Name4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)
InChIKeyDBDDOCJSWVIZAN-UHFFFAOYSA-N
XLogP4.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid (CID 71300315) is 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid is O=C(O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid?
The InChIKey is DBDDOCJSWVIZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20).
What are the key properties of 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid?
4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid has a molecular weight of 415.08 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 71300315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).