2,4-dichloro-5-(chlorosulfamoyl)benzoic acid

C7H4Cl3NO4S — CID 141397488

IUPAC2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCl)c(Cl)cc1Cl
InChIInChI=1S/C7H4Cl3NO4S/c8-4-2-5(9)6(16(14,15)11-10)1-3(4)7(12)13/h1-2,11H,(H,12,13)
InChIKeyAGDITCPDRRQBLI-UHFFFAOYSA-N
MW304.54 g/mol
LogP2.12
Rot. Bonds3

About 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid

2,4-dichloro-5-(chlorosulfamoyl)benzoic acid (PubChem CID 141397488) has the molecular formula C7H4Cl3NO4S and a molecular weight of 304.54 g/mol. Its IUPAC name is 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
PubChem CID141397488
Molecular FormulaC7H4Cl3NO4S
Molecular Weight304.54 g/mol
Exact Mass302.89
IUPAC Name2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCl)c(Cl)cc1Cl
InChIInChI=1S/C7H4Cl3NO4S/c8-4-2-5(9)6(16(14,15)11-10)1-3(4)7(12)13/h1-2,11H,(H,12,13)
InChIKeyAGDITCPDRRQBLI-UHFFFAOYSA-N
XLogP2.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2,4-dichloro-5-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 115405532
2,4-dichloro-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 93081651
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091
2,4-dichloro-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 29050395
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
2,4-dichloro-5-(2,3-dihydroxypropylsulfamoyl)benzoic acid
CID 66170591
2,4-dichloro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 43081929
2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
CID 43237922
2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235233
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656139

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid (CID 141397488) is 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCl)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid?
The InChIKey is AGDITCPDRRQBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3NO4S/c8-4-2-5(9)6(16(14,15)11-10)1-3(4)7(12)13/h1-2,11H,(H,12,13).
What are the key properties of 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid?
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid has a molecular weight of 304.54 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(chlorosulfamoyl)benzoic acid is sourced from PubChem (CID 141397488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).