2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid

C10H10Br3NO6S2 — CID 23386760

IUPAC2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1ccccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C10H10Br3NO6S2/c11-10(12,13)22(19,20)8-4-2-1-3-7(8)9(15)14-5-6-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H,16,17,18)
InChIKeyBPUXHMPBXANNGU-UHFFFAOYSA-N
MW544.04 g/mol
LogP1.87
Rot. Bonds5

About 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid

2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid (PubChem CID 23386760) has the molecular formula C10H10Br3NO6S2 and a molecular weight of 544.04 g/mol. Its IUPAC name is 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
PubChem CID23386760
Molecular FormulaC10H10Br3NO6S2
Molecular Weight544.04 g/mol
Exact Mass540.75
IUPAC Name2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1ccccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C10H10Br3NO6S2/c11-10(12,13)22(19,20)8-4-2-1-3-7(8)9(15)14-5-6-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H,16,17,18)
InChIKeyBPUXHMPBXANNGU-UHFFFAOYSA-N
XLogP1.87
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.04
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene
CID 91538496
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045
3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
CID 18717058
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid
CID 59031770
8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid
CID 87260631
3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
CID 119177464
N-(3,3-diphenylpropyl)-2-methylsulfonylbenzamide
CID 24761812
N-ethyl-2-hydroxysulfonothioylbenzamide
CID 70587098
2-amino-N-(2-sulfamoylethyl)benzamide
CID 43551552
N-[2-(ethylamino)ethyl]-2-propylsulfonylbenzamide;hydrochloride
CID 119507988
N-(3-methylbutyl)-2-propylsulfonylbenzamide
CID 17224899

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid (CID 23386760) is 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ccccc1S(=O)(=O)C(Br)(Br)Br.
What is the InChIKey of 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid?
The InChIKey is BPUXHMPBXANNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br3NO6S2/c11-10(12,13)22(19,20)8-4-2-1-3-7(8)9(15)14-5-6-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H,16,17,18).
What are the key properties of 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid?
2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid has a molecular weight of 544.04 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 23386760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).