5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid

C11H13ClFNO6S — CID 79538524

IUPAC5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
SMILESCOC(CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F)OC
InChIInChI=1S/C11H13ClFNO6S/c1-19-9(20-2)5-14-21(17,18)8-4-6(12)3-7(10(8)13)11(15)16/h3-4,9,14H,5H2,1-2H3,(H,15,16)
InChIKeyZJNPYSUDQFYWEG-UHFFFAOYSA-N
MW341.74 g/mol
LogP1.07
Rot. Bonds7

About 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid

5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid (PubChem CID 79538524) has the molecular formula C11H13ClFNO6S and a molecular weight of 341.74 g/mol. Its IUPAC name is 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
PubChem CID79538524
Molecular FormulaC11H13ClFNO6S
Molecular Weight341.74 g/mol
Exact Mass341.01
IUPAC Name5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
SMILESCOC(CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F)OC
InChIInChI=1S/C11H13ClFNO6S/c1-19-9(20-2)5-14-21(17,18)8-4-6(12)3-7(10(8)13)11(15)16/h3-4,9,14H,5H2,1-2H3,(H,15,16)
InChIKeyZJNPYSUDQFYWEG-UHFFFAOYSA-N
XLogP1.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.74
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943
5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65105646
3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 115992025
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
CID 78907701
5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79236454
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid (CID 79538524) is 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid is COC(CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F)OC.
What is the InChIKey of 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid?
The InChIKey is ZJNPYSUDQFYWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO6S/c1-19-9(20-2)5-14-21(17,18)8-4-6(12)3-7(10(8)13)11(15)16/h3-4,9,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid?
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid has a molecular weight of 341.74 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid is sourced from PubChem (CID 79538524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).