3-phenylporphyrin-2-sulfonic acid;zinc

C26H16N4O3SZn — CID 88798443

IUPAC3-phenylporphyrin-2-sulfonic acid;zinc
SMILESO=S(=O)(O)C1=C(c2ccccc2)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.[Zn]
InChIInChI=1S/C26H16N4O3S.Zn/c31-34(32,33)26-24-15-22-11-9-20(29-22)13-18-7-6-17(27-18)12-19-8-10-21(28-19)14-23(30-24)25(26)16-4-2-1-3-5-16;/h1-15H,(H,31,32,33);/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-;
InChIKeyPOKQZJVJGSXMHG-WEEIVUJCSA-N
MW529.90 g/mol
LogP4.32
Rot. Bonds2

About 3-phenylporphyrin-2-sulfonic acid;zinc

3-phenylporphyrin-2-sulfonic acid;zinc (PubChem CID 88798443) has the molecular formula C26H16N4O3SZn and a molecular weight of 529.90 g/mol. Its IUPAC name is 3-phenylporphyrin-2-sulfonic acid;zinc.

Molecular Properties

Compound Name3-phenylporphyrin-2-sulfonic acid;zinc
PubChem CID88798443
Molecular FormulaC26H16N4O3SZn
Molecular Weight529.90 g/mol
Exact Mass528.02
IUPAC Name3-phenylporphyrin-2-sulfonic acid;zinc
SMILESO=S(=O)(O)C1=C(c2ccccc2)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.[Zn]
InChIInChI=1S/C26H16N4O3S.Zn/c31-34(32,33)26-24-15-22-11-9-20(29-22)13-18-7-6-17(27-18)12-19-8-10-21(28-19)14-23(30-24)25(26)16-4-2-1-3-5-16;/h1-15H,(H,31,32,33);/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-;
InChIKeyPOKQZJVJGSXMHG-WEEIVUJCSA-N
XLogP4.32
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylporphyrin-2-sulfonic acid;zinc?
The IUPAC name of 3-phenylporphyrin-2-sulfonic acid;zinc (CID 88798443) is 3-phenylporphyrin-2-sulfonic acid;zinc.
What is the SMILES notation for 3-phenylporphyrin-2-sulfonic acid;zinc?
The canonical SMILES for 3-phenylporphyrin-2-sulfonic acid;zinc is O=S(=O)(O)C1=C(c2ccccc2)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.[Zn].
What is the InChIKey of 3-phenylporphyrin-2-sulfonic acid;zinc?
The InChIKey is POKQZJVJGSXMHG-WEEIVUJCSA-N. The full InChI is InChI=1S/C26H16N4O3S.Zn/c31-34(32,33)26-24-15-22-11-9-20(29-22)13-18-7-6-17(27-18)12-19-8-10-21(28-19)14-23(30-24)25(26)16-4-2-1-3-5-16;/h1-15H,(H,31,32,33);/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-;.
What are the key properties of 3-phenylporphyrin-2-sulfonic acid;zinc?
3-phenylporphyrin-2-sulfonic acid;zinc has a molecular weight of 529.90 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylporphyrin-2-sulfonic acid;zinc is sourced from PubChem (CID 88798443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).