5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid

C26H16N4O12S4 — CID 87380682

IUPAC5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c(S(=O)(=O)O)c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C26H16N4O12S4/c31-43(32,33)23-12-21(24(44(34,35)36)26(46(40,41)42)25(23)45(37,38)39)20-10-19-9-17-4-3-15(28-17)7-13-1-2-14(27-13)8-16-5-6-18(29-16)11-22(20)30-19/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b13-7-,14-8-,15-7-,16-8-,17-9-,18-11-,19-9-,22-11-
InChIKeyCNZSESNDGTXSLA-UDEDPYRFSA-N
MW704.70 g/mol
LogP2.09
Rot. Bonds5

About 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid

5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid (PubChem CID 87380682) has the molecular formula C26H16N4O12S4 and a molecular weight of 704.70 g/mol. Its IUPAC name is 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid.

Molecular Properties

Compound Name5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid
PubChem CID87380682
Molecular FormulaC26H16N4O12S4
Molecular Weight704.70 g/mol
Exact Mass703.96
IUPAC Name5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c(S(=O)(=O)O)c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C26H16N4O12S4/c31-43(32,33)23-12-21(24(44(34,35)36)26(46(40,41)42)25(23)45(37,38)39)20-10-19-9-17-4-3-15(28-17)7-13-1-2-14(27-13)8-16-5-6-18(29-16)11-22(20)30-19/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b13-7-,14-8-,15-7-,16-8-,17-9-,18-11-,19-9-,22-11-
InChIKeyCNZSESNDGTXSLA-UDEDPYRFSA-N
XLogP2.09
TPSA266.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.70
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-Porphyrin-2-ylbenzenesulfonic acid
CID 87118275
2-Porphyrin-2-ylbenzenesulfonic acid
CID 87686099
4-Porphyrin-2-ylbenzenesulfonic acid;hydrochloride
CID 88326749
4-Porphyrin-2-ylbenzenesulfonic acid;ZINC
CID 88778447
8-Phenylporphyrin-2,3,5,7-tetrasulfonic acid
CID 173209565
3-Porphyrin-2-ylbenzenesulfonic acid
CID 174550051
2-Porphyrin-2-ylbenzenesulfonic acid;ZINC
CID 174770169
Sodium;hydride;4-porphyrin-2-ylbenzenesulfonic acid
CID 175034869
manganese;4-(3H-porphyrin-3-id-2-yl)benzenesulfonic acid
CID 175152362
4-Porphyrin-2-ylbenzenesulfonic acid;dodecahydrate
CID 175335507

Frequently Asked Questions

What is the IUPAC name of 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid?
The IUPAC name of 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid (CID 87380682) is 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid.
What is the SMILES notation for 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid?
The canonical SMILES for 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid is O=S(=O)(O)c1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c(S(=O)(=O)O)c(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid?
The InChIKey is CNZSESNDGTXSLA-UDEDPYRFSA-N. The full InChI is InChI=1S/C26H16N4O12S4/c31-43(32,33)23-12-21(24(44(34,35)36)26(46(40,41)42)25(23)45(37,38)39)20-10-19-9-17-4-3-15(28-17)7-13-1-2-14(27-13)8-16-5-6-18(29-16)11-22(20)30-19/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b13-7-,14-8-,15-7-,16-8-,17-9-,18-11-,19-9-,22-11-.
What are the key properties of 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid?
5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid has a molecular weight of 704.70 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-porphyrin-2-ylbenzene-1,2,3,4-tetrasulfonic acid is sourced from PubChem (CID 87380682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).