4-aminobenzoyl bromide;ethanesulfonate

C9H11BrNO4S- — CID 23349406

IUPAC4-aminobenzoyl bromide;ethanesulfonate
SMILESCCS(=O)(=O)[O-].Nc1ccc(C(=O)Br)cc1
InChIInChI=1S/C7H6BrNO.C2H6O3S/c8-7(10)5-1-3-6(9)4-2-5;1-2-6(3,4)5/h1-4H,9H2;2H2,1H3,(H,3,4,5)/p-1
InChIKeyGSLHAJFFLYFPDB-UHFFFAOYSA-M
MW309.16 g/mol
LogP1.36
Rot. Bonds2

About 4-aminobenzoyl bromide;ethanesulfonate

4-aminobenzoyl bromide;ethanesulfonate (PubChem CID 23349406) has the molecular formula C9H11BrNO4S- and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-aminobenzoyl bromide;ethanesulfonate.

Molecular Properties

Compound Name4-aminobenzoyl bromide;ethanesulfonate
PubChem CID23349406
Molecular FormulaC9H11BrNO4S-
Molecular Weight309.16 g/mol
Exact Mass307.96
IUPAC Name4-aminobenzoyl bromide;ethanesulfonate
SMILESCCS(=O)(=O)[O-].Nc1ccc(C(=O)Br)cc1
InChIInChI=1S/C7H6BrNO.C2H6O3S/c8-7(10)5-1-3-6(9)4-2-5;1-2-6(3,4)5/h1-4H,9H2;2H2,1H3,(H,3,4,5)/p-1
InChIKeyGSLHAJFFLYFPDB-UHFFFAOYSA-M
XLogP1.36
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)propan-1-one
CID 6270
N-[(4-aminophenyl)methyl]-4-methylsulfonylbenzamide
CID 60892970
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CID 102549968
1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one
CID 102549650
4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
CID 506593
ethyl 4-aminobenzoate
CID 2337
4-acetylbenzenesulfonamide;4-aminobenzenesulfonamide
CID 158952098
4-aminobenzoate;diethylazanium
CID 22369
4-amino-N-ethoxybenzamide
CID 62058413
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone
CID 102549728
2-[(4-aminophenyl)methylsulfonyl]propanoate
CID 57353313

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoyl bromide;ethanesulfonate?
The IUPAC name of 4-aminobenzoyl bromide;ethanesulfonate (CID 23349406) is 4-aminobenzoyl bromide;ethanesulfonate.
What is the SMILES notation for 4-aminobenzoyl bromide;ethanesulfonate?
The canonical SMILES for 4-aminobenzoyl bromide;ethanesulfonate is CCS(=O)(=O)[O-].Nc1ccc(C(=O)Br)cc1.
What is the InChIKey of 4-aminobenzoyl bromide;ethanesulfonate?
The InChIKey is GSLHAJFFLYFPDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrNO.C2H6O3S/c8-7(10)5-1-3-6(9)4-2-5;1-2-6(3,4)5/h1-4H,9H2;2H2,1H3,(H,3,4,5)/p-1.
What are the key properties of 4-aminobenzoyl bromide;ethanesulfonate?
4-aminobenzoyl bromide;ethanesulfonate has a molecular weight of 309.16 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoyl bromide;ethanesulfonate is sourced from PubChem (CID 23349406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).