2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid

C26H18N4O3S — CID 19382115

IUPAC2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C26H18N4O3S/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/h1-15,28,30H,(H,31,32,33)/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-
InChIKeyRXXKLANXHRGOBX-ZUSRRTIVSA-N
MW466.52 g/mol
LogP5.57
Rot. Bonds2

About 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid

2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid (PubChem CID 19382115) has the molecular formula C26H18N4O3S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid
PubChem CID19382115
Molecular FormulaC26H18N4O3S
Molecular Weight466.52 g/mol
Exact Mass466.11
IUPAC Name2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C26H18N4O3S/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/h1-15,28,30H,(H,31,32,33)/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-
InChIKeyRXXKLANXHRGOBX-ZUSRRTIVSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid (CID 19382115) is 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.
What is the InChIKey of 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid?
The InChIKey is RXXKLANXHRGOBX-ZUSRRTIVSA-N. The full InChI is InChI=1S/C26H18N4O3S/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/h1-15,28,30H,(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-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid?
2-(21,22-dihydroporphyrin-2-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 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid is sourced from PubChem (CID 19382115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).