5-amino-2-benzoylbenzenesulfonic acid

C13H11NO4S — CID 22003022

IUPAC5-amino-2-benzoylbenzenesulfonic acid
SMILESNc1ccc(C(=O)c2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H11NO4S/c14-10-6-7-11(12(8-10)19(16,17)18)13(15)9-4-2-1-3-5-9/h1-8H,14H2,(H,16,17,18)
InChIKeyWEQFBGVEBVWLBU-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.75
Rot. Bonds3

About 5-amino-2-benzoylbenzenesulfonic acid

5-amino-2-benzoylbenzenesulfonic acid (PubChem CID 22003022) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-amino-2-benzoylbenzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-benzoylbenzenesulfonic acid
PubChem CID22003022
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name5-amino-2-benzoylbenzenesulfonic acid
SMILESNc1ccc(C(=O)c2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H11NO4S/c14-10-6-7-11(12(8-10)19(16,17)18)13(15)9-4-2-1-3-5-9/h1-8H,14H2,(H,16,17,18)
InChIKeyWEQFBGVEBVWLBU-UHFFFAOYSA-N
XLogP1.75
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-4-methylbenzene-1-sulfonamide
CID 563797
4-Benzenesulfonylamino-N-hydroxy-benzamide
CID 44328873
N-(4-Acetylphenyl)-4-tert-butylbenzenesulfonamide
CID 583674
N-(4-acetylphenyl)benzenesulfonamide
CID 682447
N-(4-benzoylphenyl)ethanesulfonamide
CID 837238
N-(4-acetylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 795024
4-acetyl-N-phenylbenzenesulfonamide
CID 7022526
Benzenesulfonamide, N-(4-acetylphenyl)-4-amino-
CID 221849
N-(4-acetylphenyl)-4-isobutylbenzenesulfonamide
CID 768834
N-(4-acetylphenyl)-3-methylbenzenesulfonamide
CID 889998
N-(4-acetylphenyl)-1-phenylmethanesulfonamide
CID 871369
4-amino-N-(4-benzoylphenyl)benzenesulfonamide
CID 4417972

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzoylbenzenesulfonic acid?
The IUPAC name of 5-amino-2-benzoylbenzenesulfonic acid (CID 22003022) is 5-amino-2-benzoylbenzenesulfonic acid.
What is the SMILES notation for 5-amino-2-benzoylbenzenesulfonic acid?
The canonical SMILES for 5-amino-2-benzoylbenzenesulfonic acid is Nc1ccc(C(=O)c2ccccc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-benzoylbenzenesulfonic acid?
The InChIKey is WEQFBGVEBVWLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c14-10-6-7-11(12(8-10)19(16,17)18)13(15)9-4-2-1-3-5-9/h1-8H,14H2,(H,16,17,18).
What are the key properties of 5-amino-2-benzoylbenzenesulfonic acid?
5-amino-2-benzoylbenzenesulfonic acid has a molecular weight of 277.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzoylbenzenesulfonic acid is sourced from PubChem (CID 22003022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).