4-acetamido-3-iodo-5-nitrobenzenesulfonic acid

C8H7IN2O6S — CID 89217017

IUPAC4-acetamido-3-iodo-5-nitrobenzenesulfonic acid
SMILESCC(=O)Nc1c(I)cc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7IN2O6S/c1-4(12)10-8-6(9)2-5(18(15,16)17)3-7(8)11(13)14/h2-3H,1H3,(H,10,12)(H,15,16,17)
InChIKeyLDJGQMNENZZDBQ-UHFFFAOYSA-N
MW386.12 g/mol
LogP1.40
Rot. Bonds3

About 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid

4-acetamido-3-iodo-5-nitrobenzenesulfonic acid (PubChem CID 89217017) has the molecular formula C8H7IN2O6S and a molecular weight of 386.12 g/mol. Its IUPAC name is 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-acetamido-3-iodo-5-nitrobenzenesulfonic acid
PubChem CID89217017
Molecular FormulaC8H7IN2O6S
Molecular Weight386.12 g/mol
Exact Mass385.91
IUPAC Name4-acetamido-3-iodo-5-nitrobenzenesulfonic acid
SMILESCC(=O)Nc1c(I)cc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7IN2O6S/c1-4(12)10-8-6(9)2-5(18(15,16)17)3-7(8)11(13)14/h2-3H,1H3,(H,10,12)(H,15,16,17)
InChIKeyLDJGQMNENZZDBQ-UHFFFAOYSA-N
XLogP1.40
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.12
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
CID 131880892
CID 131880892
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
3,4-dinitrobenzenesulfonic acid
CID 21271067
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
2-formyl-6-nitro-4-sulfobenzoic acid
CID 56633697
4-hydroxy-3,5-diiodobenzenesulfonic acid;zinc
CID 170842937

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid?
The IUPAC name of 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid (CID 89217017) is 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid?
The canonical SMILES for 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid is CC(=O)Nc1c(I)cc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid?
The InChIKey is LDJGQMNENZZDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O6S/c1-4(12)10-8-6(9)2-5(18(15,16)17)3-7(8)11(13)14/h2-3H,1H3,(H,10,12)(H,15,16,17).
What are the key properties of 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid?
4-acetamido-3-iodo-5-nitrobenzenesulfonic acid has a molecular weight of 386.12 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-iodo-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 89217017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).