2-porphyrin-2-ylbenzenesulfonic acid

C26H16N4O3S — CID 87686099

IUPAC2-porphyrin-2-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C26H16N4O3S/c31-34(32,33)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22/h1-15H,(H,31,32,33)/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-
InChIKeyUAVXGOOCOAGGRM-ZUSRRTIVSA-N
MW464.51 g/mol
LogP4.35
Rot. Bonds2

About 2-porphyrin-2-ylbenzenesulfonic acid

2-porphyrin-2-ylbenzenesulfonic acid (PubChem CID 87686099) has the molecular formula C26H16N4O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-porphyrin-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name2-porphyrin-2-ylbenzenesulfonic acid
PubChem CID87686099
Molecular FormulaC26H16N4O3S
Molecular Weight464.51 g/mol
Exact Mass464.09
IUPAC Name2-porphyrin-2-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C26H16N4O3S/c31-34(32,33)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22/h1-15H,(H,31,32,33)/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-
InChIKeyUAVXGOOCOAGGRM-ZUSRRTIVSA-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'}

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Related Compounds

4-(Sulfophenyl)porphine
CID 164186137
4-Porphyrin-2-ylbenzenesulfonic acid
CID 87118275
2-[17,18,20-Tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid
CID 87266664
5-Porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid
CID 87380682
Sodium 3-phenylporphyrin-2-sulfonate
CID 87971901
4-Methylbenzenesulfonic acid;porphyrin
CID 88104003
3-(10,15,20-Triphenylporphyrin-2-yl)benzenesulfonic acid
CID 88312265
4-Porphyrin-2-ylbenzenesulfonic acid;hydrochloride
CID 88326749
4-(3-Phenylporphyrin-2-yl)benzenesulfonic acid
CID 88485508
Benzenesulfonic acid;2-pentylporphyrin;ZINC
CID 88765148
2-(8-Phenylporphyrin-2-yl)benzenesulfonic acid;ZINC
CID 88775308
4-Porphyrin-2-ylbenzenesulfonic acid;ZINC
CID 88778447

Frequently Asked Questions

What is the IUPAC name of 2-porphyrin-2-ylbenzenesulfonic acid?
The IUPAC name of 2-porphyrin-2-ylbenzenesulfonic acid (CID 87686099) is 2-porphyrin-2-ylbenzenesulfonic acid.
What is the SMILES notation for 2-porphyrin-2-ylbenzenesulfonic acid?
The canonical SMILES for 2-porphyrin-2-ylbenzenesulfonic acid is O=S(=O)(O)c1ccccc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 2-porphyrin-2-ylbenzenesulfonic acid?
The InChIKey is UAVXGOOCOAGGRM-ZUSRRTIVSA-N. The full InChI is InChI=1S/C26H16N4O3S/c31-34(32,33)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22/h1-15H,(H,31,32,33)/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-.
What are the key properties of 2-porphyrin-2-ylbenzenesulfonic acid?
2-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 2-porphyrin-2-ylbenzenesulfonic acid is sourced from PubChem (CID 87686099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).