2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid

C13H11IN2O8S — CID 54561674

IUPAC2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid
SMILESO=C(CI)Nc1ccc(C(=O)On2c(O)cc(S(=O)(=O)O)c2O)cc1
InChIInChI=1S/C13H11IN2O8S/c14-6-10(17)15-8-3-1-7(2-4-8)13(20)24-16-11(18)5-9(12(16)19)25(21,22)23/h1-5,18-19H,6H2,(H,15,17)(H,21,22,23)
InChIKeyZQZGBSLEAMKVIC-UHFFFAOYSA-N
MW482.21 g/mol
LogP0.79
Rot. Bonds5

About 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid

2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid (PubChem CID 54561674) has the molecular formula C13H11IN2O8S and a molecular weight of 482.21 g/mol. Its IUPAC name is 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid
PubChem CID54561674
Molecular FormulaC13H11IN2O8S
Molecular Weight482.21 g/mol
Exact Mass481.93
IUPAC Name2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid
SMILESO=C(CI)Nc1ccc(C(=O)On2c(O)cc(S(=O)(=O)O)c2O)cc1
InChIInChI=1S/C13H11IN2O8S/c14-6-10(17)15-8-3-1-7(2-4-8)13(20)24-16-11(18)5-9(12(16)19)25(21,22)23/h1-5,18-19H,6H2,(H,15,17)(H,21,22,23)
InChIKeyZQZGBSLEAMKVIC-UHFFFAOYSA-N
XLogP0.79
TPSA155.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.21
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid (CID 54561674) is 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid is O=C(CI)Nc1ccc(C(=O)On2c(O)cc(S(=O)(=O)O)c2O)cc1.
What is the InChIKey of 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid?
The InChIKey is ZQZGBSLEAMKVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O8S/c14-6-10(17)15-8-3-1-7(2-4-8)13(20)24-16-11(18)5-9(12(16)19)25(21,22)23/h1-5,18-19H,6H2,(H,15,17)(H,21,22,23).
What are the key properties of 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid?
2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid has a molecular weight of 482.21 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54561674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).