4-amino-2-(difluoromethylsulfonylamino)benzoic acid

C8H8F2N2O4S — CID 63116164

IUPAC4-amino-2-(difluoromethylsulfonylamino)benzoic acid
SMILESNc1ccc(C(=O)O)c(NS(=O)(=O)C(F)F)c1
InChIInChI=1S/C8H8F2N2O4S/c9-8(10)17(15,16)12-6-3-4(11)1-2-5(6)7(13)14/h1-3,8,12H,11H2,(H,13,14)
InChIKeyKZFYKBFOZCFEHI-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.93
Rot. Bonds4

About 4-amino-2-(difluoromethylsulfonylamino)benzoic acid

4-amino-2-(difluoromethylsulfonylamino)benzoic acid (PubChem CID 63116164) has the molecular formula C8H8F2N2O4S and a molecular weight of 266.23 g/mol. Its IUPAC name is 4-amino-2-(difluoromethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(difluoromethylsulfonylamino)benzoic acid
PubChem CID63116164
Molecular FormulaC8H8F2N2O4S
Molecular Weight266.23 g/mol
Exact Mass266.02
IUPAC Name4-amino-2-(difluoromethylsulfonylamino)benzoic acid
SMILESNc1ccc(C(=O)O)c(NS(=O)(=O)C(F)F)c1
InChIInChI=1S/C8H8F2N2O4S/c9-8(10)17(15,16)12-6-3-4(11)1-2-5(6)7(13)14/h1-3,8,12H,11H2,(H,13,14)
InChIKeyKZFYKBFOZCFEHI-UHFFFAOYSA-N
XLogP0.93
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 43550801
4-amino-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814171
5-amino-2-(sulfamoylamino)benzoic acid
CID 114958710
4-fluoro-2-(sulfamoylamino)benzoic acid
CID 24710459
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
4-chloro-2-(difluoromethylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 77050392
4-amino-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 63116302
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
lithium;4-amino-2-hydroxybenzoic acid;hydride
CID 173041117
4-amino-2-[[2-(4-fluorophenyl)acetyl]amino]benzoic acid
CID 63116313
4-amino-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674554
4-amino-2-(phenylsulfamoyl)benzoic acid
CID 102930725

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(difluoromethylsulfonylamino)benzoic acid?
The IUPAC name of 4-amino-2-(difluoromethylsulfonylamino)benzoic acid (CID 63116164) is 4-amino-2-(difluoromethylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-amino-2-(difluoromethylsulfonylamino)benzoic acid?
The canonical SMILES for 4-amino-2-(difluoromethylsulfonylamino)benzoic acid is Nc1ccc(C(=O)O)c(NS(=O)(=O)C(F)F)c1.
What is the InChIKey of 4-amino-2-(difluoromethylsulfonylamino)benzoic acid?
The InChIKey is KZFYKBFOZCFEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O4S/c9-8(10)17(15,16)12-6-3-4(11)1-2-5(6)7(13)14/h1-3,8,12H,11H2,(H,13,14).
What are the key properties of 4-amino-2-(difluoromethylsulfonylamino)benzoic acid?
4-amino-2-(difluoromethylsulfonylamino)benzoic acid has a molecular weight of 266.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(difluoromethylsulfonylamino)benzoic acid is sourced from PubChem (CID 63116164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).