4-porphyrin-2-ylbenzenesulfonic acid;zinc

C26H16N4O3SZn — CID 88778447

IUPAC4-porphyrin-2-ylbenzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.[Zn]
InChIInChI=1S/C26H16N4O3S.Zn/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;/h1-15H,(H,31,32,33);/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;
InChIKeyZRESTULDPCMARU-RQOCCGCJSA-N
MW529.90 g/mol
LogP4.35
Rot. Bonds2

About 4-porphyrin-2-ylbenzenesulfonic acid;zinc

4-porphyrin-2-ylbenzenesulfonic acid;zinc (PubChem CID 88778447) has the molecular formula C26H16N4O3SZn and a molecular weight of 529.90 g/mol. Its IUPAC name is 4-porphyrin-2-ylbenzenesulfonic acid;zinc.

Molecular Properties

Compound Name4-porphyrin-2-ylbenzenesulfonic acid;zinc
PubChem CID88778447
Molecular FormulaC26H16N4O3SZn
Molecular Weight529.90 g/mol
Exact Mass528.02
IUPAC Name4-porphyrin-2-ylbenzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.[Zn]
InChIInChI=1S/C26H16N4O3S.Zn/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;/h1-15H,(H,31,32,33);/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;
InChIKeyZRESTULDPCMARU-RQOCCGCJSA-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 4-porphyrin-2-ylbenzenesulfonic acid;zinc?
The IUPAC name of 4-porphyrin-2-ylbenzenesulfonic acid;zinc (CID 88778447) is 4-porphyrin-2-ylbenzenesulfonic acid;zinc.
What is the SMILES notation for 4-porphyrin-2-ylbenzenesulfonic acid;zinc?
The canonical SMILES for 4-porphyrin-2-ylbenzenesulfonic acid;zinc is O=S(=O)(O)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.[Zn].
What is the InChIKey of 4-porphyrin-2-ylbenzenesulfonic acid;zinc?
The InChIKey is ZRESTULDPCMARU-RQOCCGCJSA-N. The full InChI is InChI=1S/C26H16N4O3S.Zn/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;/h1-15H,(H,31,32,33);/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;.
What are the key properties of 4-porphyrin-2-ylbenzenesulfonic acid;zinc?
4-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 4-porphyrin-2-ylbenzenesulfonic acid;zinc is sourced from PubChem (CID 88778447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).