3-porphyrin-2-ylbenzenesulfonic acid

C26H16N4O3S — CID 174550051

IUPAC3-porphyrin-2-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1
InChIInChI=1S/C26H16N4O3S/c31-34(32,33)24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(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-
InChIKeyDYROSQLBKKMIKS-MSAGHTCWSA-N
MW464.51 g/mol
LogP4.35
Rot. Bonds2

About 3-porphyrin-2-ylbenzenesulfonic acid

3-porphyrin-2-ylbenzenesulfonic acid (PubChem CID 174550051) has the molecular formula C26H16N4O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-porphyrin-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name3-porphyrin-2-ylbenzenesulfonic acid
PubChem CID174550051
Molecular FormulaC26H16N4O3S
Molecular Weight464.51 g/mol
Exact Mass464.09
IUPAC Name3-porphyrin-2-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1
InChIInChI=1S/C26H16N4O3S/c31-34(32,33)24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(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-
InChIKeyDYROSQLBKKMIKS-MSAGHTCWSA-N
XLogP4.35
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-porphyrin-2-ylbenzenesulfonic acid 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 3-porphyrin-2-ylbenzenesulfonic acid?
The IUPAC name of 3-porphyrin-2-ylbenzenesulfonic acid (CID 174550051) is 3-porphyrin-2-ylbenzenesulfonic acid.
What is the SMILES notation for 3-porphyrin-2-ylbenzenesulfonic acid?
The canonical SMILES for 3-porphyrin-2-ylbenzenesulfonic acid is O=S(=O)(O)c1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1.
What is the InChIKey of 3-porphyrin-2-ylbenzenesulfonic acid?
The InChIKey is DYROSQLBKKMIKS-MSAGHTCWSA-N. The full InChI is InChI=1S/C26H16N4O3S/c31-34(32,33)24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(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 3-porphyrin-2-ylbenzenesulfonic acid?
3-porphyrin-2-ylbenzenesulfonic acid has a molecular weight of 464.51 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 3-porphyrin-2-ylbenzenesulfonic acid is sourced from PubChem (CID 174550051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).