5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

C11H11ClFNO5S — CID 43323193

IUPAC5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESCN(C)C(=O)CS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C11H11ClFNO5S/c1-14(2)9(15)5-20(18,19)8-4-6(12)3-7(10(8)13)11(16)17/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyILIUGIFDIFJWHC-UHFFFAOYSA-N
MW323.73 g/mol
LogP1.04
Rot. Bonds4

About 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (PubChem CID 43323193) has the molecular formula C11H11ClFNO5S and a molecular weight of 323.73 g/mol. Its IUPAC name is 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
PubChem CID43323193
Molecular FormulaC11H11ClFNO5S
Molecular Weight323.73 g/mol
Exact Mass323.00
IUPAC Name5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESCN(C)C(=O)CS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C11H11ClFNO5S/c1-14(2)9(15)5-20(18,19)8-4-6(12)3-7(10(8)13)11(16)17/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyILIUGIFDIFJWHC-UHFFFAOYSA-N
XLogP1.04
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 43570042
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
CID 104648173
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
5-chloro-2-fluoro-3-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951467

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (CID 43323193) is 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is CN(C)C(=O)CS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is ILIUGIFDIFJWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO5S/c1-14(2)9(15)5-20(18,19)8-4-6(12)3-7(10(8)13)11(16)17/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 323.73 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43323193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).