2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid

C11H12FNO6S — CID 61456671

IUPAC2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
SMILESCCOC(=O)CS(=O)(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H12FNO6S/c1-2-19-10(14)6-20(17,18)13-9-5-7(12)3-4-8(9)11(15)16/h3-5,13H,2,6H2,1H3,(H,15,16)
InChIKeyDMPPNPKNBNEMJI-UHFFFAOYSA-N
MW305.28 g/mol
LogP0.83
Rot. Bonds6

About 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid

2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid (PubChem CID 61456671) has the molecular formula C11H12FNO6S and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
PubChem CID61456671
Molecular FormulaC11H12FNO6S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
SMILESCCOC(=O)CS(=O)(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H12FNO6S/c1-2-19-10(14)6-20(17,18)13-9-5-7(12)3-4-8(9)11(15)16/h3-5,13H,2,6H2,1H3,(H,15,16)
InChIKeyDMPPNPKNBNEMJI-UHFFFAOYSA-N
XLogP0.83
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 61457059
5-fluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 54530763
4-fluoro-2-(sulfamoylamino)benzoic acid
CID 24710459
4-fluoro-2-(methylsulfamoylamino)benzoic acid
CID 114805322
5-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybenzoic acid
CID 61456896
ethyl 2-[(2-hydroxyphenyl)sulfamoyl]acetate
CID 54952211
ethyl 2-[(5-amino-2,4-difluorophenyl)sulfamoyl]acetate
CID 61456632
4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114805323
2-(cyclohexylmethylsulfonylamino)-4-fluorobenzoic acid
CID 61453916
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64528667
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid (CID 61456671) is 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid is CCOC(=O)CS(=O)(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid?
The InChIKey is DMPPNPKNBNEMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO6S/c1-2-19-10(14)6-20(17,18)13-9-5-7(12)3-4-8(9)11(15)16/h3-5,13H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid?
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid has a molecular weight of 305.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 61456671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).