4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

C32H22N4O8S2 — CID 136917778

About 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 136917778) has the molecular formula C32H22N4O8S2 and a molecular weight of 654.68 g/mol. Its IUPAC name is 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
• PubChem CID: 136917778
• Molecular Formula: C32H22N4O8S2
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.09
• IUPAC Name: 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(-c2c3nc(c(O)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(O)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C32H22N4O8S2/c37-31-25-13-9-21(33-25)29(17-1-5-19(6-2-17)45(39,40)41)22-10-14-26(34-22)32(38)28-16-12-24(36-28)30(23-11-15-27(31)35-23)18-3-7-20(8-4-18)46(42,43)44/h1-16,33,36-38H,(H,39,40,41)(H,42,43,44)/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+
• InChIKey: ZCOFQVIMKRAGCG-IBRKNYKGSA-N
• XLogP: 5.89
• TPSA: 206.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The IUPAC name of 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 136917778) is 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The canonical SMILES for 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c3nc(c(O)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(O)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The InChIKey is ZCOFQVIMKRAGCG-IBRKNYKGSA-N. The full InChI is InChI=1S/C32H22N4O8S2/c37-31-25-13-9-21(33-25)29(17-1-5-19(6-2-17)45(39,40)41)22-10-14-26(34-22)32(38)28-16-12-24(36-28)30(23-11-15-27(31)35-23)18-3-7-20(8-4-18)46(42,43)44/h1-16,33,36-38H,(H,39,40,41)(H,42,43,44)/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+.

What are the key properties of 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 654.68 g/mol, XLogP of 5.89, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 136917778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).