3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid

C13H8F3NO4S — CID 71269303

IUPAC3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChIInChI=1S/C13H8F3NO4S/c14-8-4-2-5-9(15)12(8)22(20,21)17-10-6-1-3-7(11(10)16)13(18)19/h1-6,17H,(H,18,19)
InChIKeyNNHUUSVTTOKPAY-UHFFFAOYSA-N
MW331.27 g/mol
LogP2.60
Rot. Bonds4

About 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid

3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid (PubChem CID 71269303) has the molecular formula C13H8F3NO4S and a molecular weight of 331.27 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid
PubChem CID71269303
Molecular FormulaC13H8F3NO4S
Molecular Weight331.27 g/mol
Exact Mass331.01
IUPAC Name3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChIInChI=1S/C13H8F3NO4S/c14-8-4-2-5-9(15)12(8)22(20,21)17-10-6-1-3-7(11(10)16)13(18)19/h1-6,17H,(H,18,19)
InChIKeyNNHUUSVTTOKPAY-UHFFFAOYSA-N
XLogP2.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,3-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 61075738
N-(2-bromophenyl)-2,6-difluorobenzenesulfonamide
CID 2648231
2,3,4,5,6-pentafluoro-N-(2-fluorophenyl)benzenesulfonamide
CID 134093089
2-[(2,6-difluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)benzamide
CID 29425469
methyl 4-[(2,6-difluorophenyl)sulfonylamino]thiophene-3-carboxylate
CID 3763232
2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide
CID 139564511
2-(fluorosulfamoyl)benzoic acid
CID 87516154
3-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 113242003
3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid
CID 52715195
3-[(2,6-difluorophenyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64526713
2,6-difluoro-N-[2-(methylaminomethyl)phenyl]benzenesulfonamide
CID 43606132
5-[(2-fluorophenyl)sulfamoyl]-2-iodobenzoic acid
CID 103962204

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid?
The IUPAC name of 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid (CID 71269303) is 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid?
The InChIKey is NNHUUSVTTOKPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO4S/c14-8-4-2-5-9(15)12(8)22(20,21)17-10-6-1-3-7(11(10)16)13(18)19/h1-6,17H,(H,18,19).
What are the key properties of 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid?
3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid has a molecular weight of 331.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 71269303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).