4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid

C26H18N4O3S — CID 173010377

IUPAC4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C26H18N4O3S/c31-34(32,33)23-9-1-16(2-10-23)26-24-11-7-21(29-24)14-19-5-3-17(27-19)13-18-4-6-20(28-18)15-22-8-12-25(26)30-22/h1-15,27,30H,(H,31,32,33)/b17-13-,18-13-,19-14-,20-15-,21-14-,22-15-,26-24-,26-25-
InChIKeySWSLMIHYCNFZGA-KYYDXOJGSA-N
MW466.52 g/mol
LogP5.57
Rot. Bonds2

About 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid

4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid (PubChem CID 173010377) has the molecular formula C26H18N4O3S and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
PubChem CID173010377
Molecular FormulaC26H18N4O3S
Molecular Weight466.52 g/mol
Exact Mass466.11
IUPAC Name4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C26H18N4O3S/c31-34(32,33)23-9-1-16(2-10-23)26-24-11-7-21(29-24)14-19-5-3-17(27-19)13-18-4-6-20(28-18)15-22-8-12-25(26)30-22/h1-15,27,30H,(H,31,32,33)/b17-13-,18-13-,19-14-,20-15-,21-14-,22-15-,26-24-,26-25-
InChIKeySWSLMIHYCNFZGA-KYYDXOJGSA-N
XLogP5.57
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)
CID 87118280
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin
CID 173224734
4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136917778
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
CID 136732257
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639

Frequently Asked Questions

What is the IUPAC name of 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid?
The IUPAC name of 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid (CID 173010377) is 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid?
The canonical SMILES for 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1.
What is the InChIKey of 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid?
The InChIKey is SWSLMIHYCNFZGA-KYYDXOJGSA-N. The full InChI is InChI=1S/C26H18N4O3S/c31-34(32,33)23-9-1-16(2-10-23)26-24-11-7-21(29-24)14-19-5-3-17(27-19)13-18-4-6-20(28-18)15-22-8-12-25(26)30-22/h1-15,27,30H,(H,31,32,33)/b17-13-,18-13-,19-14-,20-15-,21-14-,22-15-,26-24-,26-25-.
What are the key properties of 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid?
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid has a molecular weight of 466.52 g/mol, XLogP of 5.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid is sourced from PubChem (CID 173010377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).