2-porphyrin-2-ylbenzenesulfonic acid;zinc

C26H16N4O3SZn — CID 174770169

IUPAC2-porphyrin-2-ylbenzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccccc1C1=CC2=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)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22;/h1-15H,(H,31,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-;
InChIKeyKOIXZRGIKMHKTL-FKXAVMLUSA-N
MW529.90 g/mol
LogP4.35
Rot. Bonds2

About 2-porphyrin-2-ylbenzenesulfonic acid;zinc

2-porphyrin-2-ylbenzenesulfonic acid;zinc (PubChem CID 174770169) has the molecular formula C26H16N4O3SZn and a molecular weight of 529.90 g/mol. Its IUPAC name is 2-porphyrin-2-ylbenzenesulfonic acid;zinc.

Molecular Properties

Compound Name2-porphyrin-2-ylbenzenesulfonic acid;zinc
PubChem CID174770169
Molecular FormulaC26H16N4O3SZn
Molecular Weight529.90 g/mol
Exact Mass528.02
IUPAC Name2-porphyrin-2-ylbenzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccccc1C1=CC2=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)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22;/h1-15H,(H,31,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-;
InChIKeyKOIXZRGIKMHKTL-FKXAVMLUSA-N
XLogP4.35
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 ≤ 54.35
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 2-porphyrin-2-ylbenzenesulfonic acid;zinc?
The IUPAC name of 2-porphyrin-2-ylbenzenesulfonic acid;zinc (CID 174770169) is 2-porphyrin-2-ylbenzenesulfonic acid;zinc.
What is the SMILES notation for 2-porphyrin-2-ylbenzenesulfonic acid;zinc?
The canonical SMILES for 2-porphyrin-2-ylbenzenesulfonic acid;zinc is O=S(=O)(O)c1ccccc1C1=CC2=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 2-porphyrin-2-ylbenzenesulfonic acid;zinc?
The InChIKey is KOIXZRGIKMHKTL-FKXAVMLUSA-N. The full InChI is InChI=1S/C26H16N4O3S.Zn/c31-34(32,33)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22;/h1-15H,(H,31,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-;.
What are the key properties of 2-porphyrin-2-ylbenzenesulfonic acid;zinc?
2-porphyrin-2-ylbenzenesulfonic acid;zinc has a molecular weight of 529.90 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-porphyrin-2-ylbenzenesulfonic acid;zinc is sourced from PubChem (CID 174770169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).