2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid

C12H14FNO6S — CID 61457587

IUPAC2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H14FNO6S/c1-20-10(15)6-3-7-21(18,19)14-9-5-2-4-8(13)11(9)12(16)17/h2,4-5,14H,3,6-7H2,1H3,(H,16,17)
InChIKeyWQJZLTZNWOREHP-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.22
Rot. Bonds7

About 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid

2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid (PubChem CID 61457587) has the molecular formula C12H14FNO6S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
PubChem CID61457587
Molecular FormulaC12H14FNO6S
Molecular Weight319.31 g/mol
Exact Mass319.05
IUPAC Name2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H14FNO6S/c1-20-10(15)6-3-7-21(18,19)14-9-5-2-4-8(13)11(9)12(16)17/h2,4-5,14H,3,6-7H2,1H3,(H,16,17)
InChIKeyWQJZLTZNWOREHP-UHFFFAOYSA-N
XLogP1.22
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
CID 61460150
6-[(4-methoxy-4-oxobutyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63643110
2-fluoro-6-(sulfamoylamino)benzoic acid
CID 114958773
methyl 4-[(2-ethoxy-4-fluorophenyl)sulfamoyl]butanoate
CID 61460299
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
CID 79522433
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
4-[(2-cyano-3-fluorophenyl)sulfamoyl]butanoic acid
CID 43580600
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate
CID 114764729
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid (CID 61457587) is 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid is COC(=O)CCCS(=O)(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid?
The InChIKey is WQJZLTZNWOREHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO6S/c1-20-10(15)6-3-7-21(18,19)14-9-5-2-4-8(13)11(9)12(16)17/h2,4-5,14H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid?
2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid has a molecular weight of 319.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 61457587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).