3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid

C9H8ClF2NO4S — CID 59591393

IUPAC3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid
SMILESCCNS(=O)(=O)c1cc(C(=O)O)c(F)c(Cl)c1F
InChIInChI=1S/C9H8ClF2NO4S/c1-2-13-18(16,17)5-3-4(9(14)15)7(11)6(10)8(5)12/h3,13H,2H2,1H3,(H,14,15)
InChIKeyAZDVUQXPLQFCMF-UHFFFAOYSA-N
MW299.68 g/mol
LogP1.61
Rot. Bonds4

About 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid

3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid (PubChem CID 59591393) has the molecular formula C9H8ClF2NO4S and a molecular weight of 299.68 g/mol. Its IUPAC name is 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid
PubChem CID59591393
Molecular FormulaC9H8ClF2NO4S
Molecular Weight299.68 g/mol
Exact Mass298.98
IUPAC Name3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid
SMILESCCNS(=O)(=O)c1cc(C(=O)O)c(F)c(Cl)c1F
InChIInChI=1S/C9H8ClF2NO4S/c1-2-13-18(16,17)5-3-4(9(14)15)7(11)6(10)8(5)12/h3,13H,2H2,1H3,(H,14,15)
InChIKeyAZDVUQXPLQFCMF-UHFFFAOYSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide
CID 24959828
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
4-chloro-N-ethyl-2-fluoro-5-propanoylbenzenesulfonamide
CID 70931222
5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65105646
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
2-(ethylsulfamoyl)benzoic acid
CID 18725198
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943
2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 58960986
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
CID 79538524
3-chloro-5-chlorosulfonyl-2,4-difluorobenzoyl chloride
CID 116739950

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid?
The IUPAC name of 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid (CID 59591393) is 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid?
The canonical SMILES for 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid is CCNS(=O)(=O)c1cc(C(=O)O)c(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid?
The InChIKey is AZDVUQXPLQFCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO4S/c1-2-13-18(16,17)5-3-4(9(14)15)7(11)6(10)8(5)12/h3,13H,2H2,1H3,(H,14,15).
What are the key properties of 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid?
3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid has a molecular weight of 299.68 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 59591393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).