4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate

C13H7Cl3NO4S- — CID 7477012

IUPAC4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate
SMILESO=C([O-])c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H8Cl3NO4S/c14-9-5-11(16)12(6-10(9)15)22(20,21)17-8-3-1-7(2-4-8)13(18)19/h1-6,17H,(H,18,19)/p-1
InChIKeyFWKGDOBWAMRATO-UHFFFAOYSA-M
MW379.63 g/mol
LogP2.81
Rot. Bonds4

About 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate

4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate (PubChem CID 7477012) has the molecular formula C13H7Cl3NO4S- and a molecular weight of 379.63 g/mol. Its IUPAC name is 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate
PubChem CID7477012
Molecular FormulaC13H7Cl3NO4S-
Molecular Weight379.63 g/mol
Exact Mass377.92
IUPAC Name4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate
SMILESO=C([O-])c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H8Cl3NO4S/c14-9-5-11(16)12(6-10(9)15)22(20,21)17-8-3-1-7(2-4-8)13(18)19/h1-6,17H,(H,18,19)/p-1
InChIKeyFWKGDOBWAMRATO-UHFFFAOYSA-M
XLogP2.81
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.63
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202651
2,4,5-trichloro-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 22773572
4-[(4-chlorophenyl)sulfamoyl]benzoate
CID 7062536
4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
CID 7040231
4-[(4-iodophenyl)sulfonylamino]benzoate
CID 7312166
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991
N-(4-acetylphenyl)-2,5-dichloro-4-methoxybenzenesulfonamide
CID 138998155
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
sodium 4-[(2-methylphenyl)sulfonylamino]benzoate
CID 23687871
4-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 7040246
2,4,5-trichloro-N-(3-hydroxyphenyl)benzenesulfonamide
CID 39845466
N-(5-acetyl-2-chlorophenyl)-2,4,5-trichlorobenzenesulfonamide
CID 2742129

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate?
The IUPAC name of 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate (CID 7477012) is 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate?
The canonical SMILES for 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate is O=C([O-])c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate?
The InChIKey is FWKGDOBWAMRATO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8Cl3NO4S/c14-9-5-11(16)12(6-10(9)15)22(20,21)17-8-3-1-7(2-4-8)13(18)19/h1-6,17H,(H,18,19)/p-1.
What are the key properties of 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate?
4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate has a molecular weight of 379.63 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7477012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).