sodium 3-phenylporphyrin-2-sulfonate

C26H15N4NaO3S — CID 87971901

IUPACsodium 3-phenylporphyrin-2-sulfonate
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.[Na+]
InChIInChI=1S/C26H16N4O3S.Na/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);/q;+1/p-1/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-;
InChIKeyOVJYZIVESYCYJX-WEEIVUJCSA-M
MW486.49 g/mol
LogP0.98
Rot. Bonds2

About sodium 3-phenylporphyrin-2-sulfonate

sodium 3-phenylporphyrin-2-sulfonate (PubChem CID 87971901) has the molecular formula C26H15N4NaO3S and a molecular weight of 486.49 g/mol. Its IUPAC name is sodium 3-phenylporphyrin-2-sulfonate.

Molecular Properties

Compound Namesodium 3-phenylporphyrin-2-sulfonate
PubChem CID87971901
Molecular FormulaC26H15N4NaO3S
Molecular Weight486.49 g/mol
Exact Mass486.08
IUPAC Namesodium 3-phenylporphyrin-2-sulfonate
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.[Na+]
InChIInChI=1S/C26H16N4O3S.Na/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);/q;+1/p-1/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-;
InChIKeyOVJYZIVESYCYJX-WEEIVUJCSA-M
XLogP0.98
TPSA106.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 3-phenylporphyrin-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-phenylporphyrin-2-sulfonate?
The IUPAC name of sodium 3-phenylporphyrin-2-sulfonate (CID 87971901) is sodium 3-phenylporphyrin-2-sulfonate.
What is the SMILES notation for sodium 3-phenylporphyrin-2-sulfonate?
The canonical SMILES for sodium 3-phenylporphyrin-2-sulfonate 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.[Na+].
What is the InChIKey of sodium 3-phenylporphyrin-2-sulfonate?
The InChIKey is OVJYZIVESYCYJX-WEEIVUJCSA-M. The full InChI is InChI=1S/C26H16N4O3S.Na/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);/q;+1/p-1/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-;.
What are the key properties of sodium 3-phenylporphyrin-2-sulfonate?
sodium 3-phenylporphyrin-2-sulfonate has a molecular weight of 486.49 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-phenylporphyrin-2-sulfonate is sourced from PubChem (CID 87971901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).