3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid

C11H12FNO5S — CID 43323658

IUPAC3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
SMILESCN(C)C(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H12FNO5S/c1-13(2)10(14)6-19(17,18)9-5-7(11(15)16)3-4-8(9)12/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyJQXQVMXREBWSSC-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.39
Rot. Bonds4

About 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid

3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid (PubChem CID 43323658) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
PubChem CID43323658
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
SMILESCN(C)C(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H12FNO5S/c1-13(2)10(14)6-19(17,18)9-5-7(11(15)16)3-4-8(9)12/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyJQXQVMXREBWSSC-UHFFFAOYSA-N
XLogP0.39
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
3-ethoxysulfonyl-4-fluorobenzoic acid
CID 58969232
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid
CID 82850938
3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 79378930
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81444540
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881270

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid?
The IUPAC name of 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid (CID 43323658) is 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid is CN(C)C(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid?
The InChIKey is JQXQVMXREBWSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c1-13(2)10(14)6-19(17,18)9-5-7(11(15)16)3-4-8(9)12/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid?
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid has a molecular weight of 289.28 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 43323658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).