3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid

C13H9FN2O6S — CID 45407612

IUPAC3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9FN2O6S/c14-11-5-4-10(7-12(11)16(19)20)23(21,22)15-9-3-1-2-8(6-9)13(17)18/h1-7,15H,(H,17,18)
InChIKeyMEFIBARXRDTNJB-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.23
Rot. Bonds5

About 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid

3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid (PubChem CID 45407612) has the molecular formula C13H9FN2O6S and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
PubChem CID45407612
Molecular FormulaC13H9FN2O6S
Molecular Weight340.29 g/mol
Exact Mass340.02
IUPAC Name3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9FN2O6S/c14-11-5-4-10(7-12(11)16(19)20)23(21,22)15-9-3-1-2-8(6-9)13(17)18/h1-7,15H,(H,17,18)
InChIKeyMEFIBARXRDTNJB-UHFFFAOYSA-N
XLogP2.23
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 70121004
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512
3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
N-(3-chlorophenyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82813222
3-fluoro-N-(3-fluorophenyl)-4-nitrobenzenesulfonamide
CID 82813223
(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 42938679

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid (CID 45407612) is 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid?
The InChIKey is MEFIBARXRDTNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O6S/c14-11-5-4-10(7-12(11)16(19)20)23(21,22)15-9-3-1-2-8(6-9)13(17)18/h1-7,15H,(H,17,18).
What are the key properties of 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid?
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid has a molecular weight of 340.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 45407612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).