2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc

C32H20N4O3SZn — CID 88775308

IUPAC2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccccc1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3.[Zn]
InChIInChI=1S/C32H20N4O3S.Zn/c37-40(38,39)32-9-5-4-8-27(32)29-17-26-15-25-16-28(20-6-2-1-3-7-20)30(35-25)18-23-12-10-21(33-23)14-22-11-13-24(34-22)19-31(29)36-26;/h1-19H,(H,37,38,39);/b21-14-,22-14-,23-18-,24-19-,25-15-,26-15-,30-18-,31-19-;
InChIKeyOXFGHADAHFZHMT-QZRSBJKKSA-N
MW605.99 g/mol
LogP5.88
Rot. Bonds3

About 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc

2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc (PubChem CID 88775308) has the molecular formula C32H20N4O3SZn and a molecular weight of 605.99 g/mol. Its IUPAC name is 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc.

Molecular Properties

Compound Name2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc
PubChem CID88775308
Molecular FormulaC32H20N4O3SZn
Molecular Weight605.99 g/mol
Exact Mass604.05
IUPAC Name2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccccc1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3.[Zn]
InChIInChI=1S/C32H20N4O3S.Zn/c37-40(38,39)32-9-5-4-8-27(32)29-17-26-15-25-16-28(20-6-2-1-3-7-20)30(35-25)18-23-12-10-21(33-23)14-22-11-13-24(34-22)19-31(29)36-26;/h1-19H,(H,37,38,39);/b21-14-,22-14-,23-18-,24-19-,25-15-,26-15-,30-18-,31-19-;
InChIKeyOXFGHADAHFZHMT-QZRSBJKKSA-N
XLogP5.88
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.99
LogP ≤ 55.88
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-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc?
The IUPAC name of 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc (CID 88775308) is 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc.
What is the SMILES notation for 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc?
The canonical SMILES for 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc is O=S(=O)(O)c1ccccc1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3.[Zn].
What is the InChIKey of 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc?
The InChIKey is OXFGHADAHFZHMT-QZRSBJKKSA-N. The full InChI is InChI=1S/C32H20N4O3S.Zn/c37-40(38,39)32-9-5-4-8-27(32)29-17-26-15-25-16-28(20-6-2-1-3-7-20)30(35-25)18-23-12-10-21(33-23)14-22-11-13-24(34-22)19-31(29)36-26;/h1-19H,(H,37,38,39);/b21-14-,22-14-,23-18-,24-19-,25-15-,26-15-,30-18-,31-19-;.
What are the key properties of 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc?
2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc has a molecular weight of 605.99 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-phenylporphyrin-2-yl)benzenesulfonic acid;zinc is sourced from PubChem (CID 88775308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).