3-(dimethylsulfamoyl)-4-fluorobenzoic acid

C9H10FNO4S — CID 11118373

IUPAC3-(dimethylsulfamoyl)-4-fluorobenzoic acid
SMILESCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C9H10FNO4S/c1-11(2)16(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5H,1-2H3,(H,12,13)
InChIKeySFRDRLYPUDGRAQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.77
Rot. Bonds3

About 3-(dimethylsulfamoyl)-4-fluorobenzoic acid

3-(dimethylsulfamoyl)-4-fluorobenzoic acid (PubChem CID 11118373) has the molecular formula C9H10FNO4S and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-4-fluorobenzoic acid
PubChem CID11118373
Molecular FormulaC9H10FNO4S
Molecular Weight247.25 g/mol
Exact Mass247.03
IUPAC Name3-(dimethylsulfamoyl)-4-fluorobenzoic acid
SMILESCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C9H10FNO4S/c1-11(2)16(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5H,1-2H3,(H,12,13)
InChIKeySFRDRLYPUDGRAQ-UHFFFAOYSA-N
XLogP0.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
4-(dimethylamino)-3-(dimethylsulfamoyl)benzoic acid
CID 99988945
4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
CID 9160518
4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610883
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 79378930
4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238358
4-fluoro-3-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43396637
N-(4-bromophenyl)-3-(dimethylsulfamoyl)-4-fluorobenzamide
CID 55792846
N-(2,4-dichlorophenyl)-3-(dimethylsulfamoyl)-4-fluorobenzamide
CID 55792661
3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 79482166
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(dimethylsulfamoyl)-4-fluorobenzoic acid (CID 11118373) is 3-(dimethylsulfamoyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(dimethylsulfamoyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(dimethylsulfamoyl)-4-fluorobenzoic acid is CN(C)S(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(dimethylsulfamoyl)-4-fluorobenzoic acid?
The InChIKey is SFRDRLYPUDGRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4S/c1-11(2)16(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5H,1-2H3,(H,12,13).
What are the key properties of 3-(dimethylsulfamoyl)-4-fluorobenzoic acid?
3-(dimethylsulfamoyl)-4-fluorobenzoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-4-fluorobenzoic acid is sourced from PubChem (CID 11118373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).