3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid

C24H16N4O4S — CID 88761174

IUPAC3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid
SMILESO=S(=O)(O)c1c2nc(cc3nc(cc4ccc(cc5cc(-c6ccco6)c1[nH]5)[nH]4)C=C3)C=C2
InChIInChI=1S/C24H16N4O4S/c29-33(30,31)24-21-8-7-18(27-21)11-16-4-3-14(25-16)10-15-5-6-17(26-15)12-19-13-20(23(24)28-19)22-2-1-9-32-22/h1-13,26,28H,(H,29,30,31)/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,24-21+,24-23+
InChIKeyCKSDHYQESRFLGT-BHXFGGCASA-N
MW456.48 g/mol
LogP5.16
Rot. Bonds2

About 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid

3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid (PubChem CID 88761174) has the molecular formula C24H16N4O4S and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid.

Molecular Properties

Compound Name3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid
PubChem CID88761174
Molecular FormulaC24H16N4O4S
Molecular Weight456.48 g/mol
Exact Mass456.09
IUPAC Name3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid
SMILESO=S(=O)(O)c1c2nc(cc3nc(cc4ccc(cc5cc(-c6ccco6)c1[nH]5)[nH]4)C=C3)C=C2
InChIInChI=1S/C24H16N4O4S/c29-33(30,31)24-21-8-7-18(27-21)11-16-4-3-14(25-16)10-15-5-6-17(26-15)12-19-13-20(23(24)28-19)22-2-1-9-32-22/h1-13,26,28H,(H,29,30,31)/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,24-21+,24-23+
InChIKeyCKSDHYQESRFLGT-BHXFGGCASA-N
XLogP5.16
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron
CID 175585042
2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid
CID 19382115
tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)
CID 173451966
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azane;21,22-dihydroporphyrin;iron
CID 175545548
10-nitro-21,22-dihydroporphyrin
CID 173125682
benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc
CID 88803007
CID 175757831
CID 175757831
zinc 21,22-dihydroporphyrin
CID 21123910
21,22-dihydroporphyrin;formic acid
CID 174388961
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid?
The IUPAC name of 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid (CID 88761174) is 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid.
What is the SMILES notation for 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid?
The canonical SMILES for 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid is O=S(=O)(O)c1c2nc(cc3nc(cc4ccc(cc5cc(-c6ccco6)c1[nH]5)[nH]4)C=C3)C=C2.
What is the InChIKey of 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid?
The InChIKey is CKSDHYQESRFLGT-BHXFGGCASA-N. The full InChI is InChI=1S/C24H16N4O4S/c29-33(30,31)24-21-8-7-18(27-21)11-16-4-3-14(25-16)10-15-5-6-17(26-15)12-19-13-20(23(24)28-19)22-2-1-9-32-22/h1-13,26,28H,(H,29,30,31)/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,24-21+,24-23+.
What are the key properties of 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid?
3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid has a molecular weight of 456.48 g/mol, XLogP of 5.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid is sourced from PubChem (CID 88761174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).