4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid

C13H11IN2O8S — CID 54299721

IUPAC4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(C(=O)CI)n2c(O)cc(S(=O)(=O)O)c2O)cc1
InChIInChI=1S/C13H11IN2O8S/c14-6-11(18)15(8-3-1-7(2-4-8)13(20)21)16-10(17)5-9(12(16)19)25(22,23)24/h1-5,17,19H,6H2,(H,20,21)(H,22,23,24)
InChIKeySDIOEABTDMMLQG-UHFFFAOYSA-N
MW482.21 g/mol
LogP1.08
Rot. Bonds5

About 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid

4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid (PubChem CID 54299721) has the molecular formula C13H11IN2O8S and a molecular weight of 482.21 g/mol. Its IUPAC name is 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid
PubChem CID54299721
Molecular FormulaC13H11IN2O8S
Molecular Weight482.21 g/mol
Exact Mass481.93
IUPAC Name4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(C(=O)CI)n2c(O)cc(S(=O)(=O)O)c2O)cc1
InChIInChI=1S/C13H11IN2O8S/c14-6-11(18)15(8-3-1-7(2-4-8)13(20)21)16-10(17)5-9(12(16)19)25(22,23)24/h1-5,17,19H,6H2,(H,20,21)(H,22,23,24)
InChIKeySDIOEABTDMMLQG-UHFFFAOYSA-N
XLogP1.08
TPSA157.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.21
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid?
The IUPAC name of 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid (CID 54299721) is 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid is O=C(O)c1ccc(N(C(=O)CI)n2c(O)cc(S(=O)(=O)O)c2O)cc1.
What is the InChIKey of 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid?
The InChIKey is SDIOEABTDMMLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O8S/c14-6-11(18)15(8-3-1-7(2-4-8)13(20)21)16-10(17)5-9(12(16)19)25(22,23)24/h1-5,17,19H,6H2,(H,20,21)(H,22,23,24).
What are the key properties of 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid?
4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid has a molecular weight of 482.21 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid is sourced from PubChem (CID 54299721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).