4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate

C26H40N4O15S — CID 175335507

IUPAC4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C26H16N4O3S.12H2O/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;;;;;;;;;;;;/h1-15H,(H,31,32,33);12*1H2/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;;;;;;;;;;;;
InChIKeyGSHGHCVYAXJKDK-VVCARPLNSA-N
MW680.69 g/mol
LogP-5.54
Rot. Bonds2

About 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate

4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate (PubChem CID 175335507) has the molecular formula C26H40N4O15S and a molecular weight of 680.69 g/mol. Its IUPAC name is 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate.

Molecular Properties

Compound Name4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate
PubChem CID175335507
Molecular FormulaC26H40N4O15S
Molecular Weight680.69 g/mol
Exact Mass680.22
IUPAC Name4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C26H16N4O3S.12H2O/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;;;;;;;;;;;;/h1-15H,(H,31,32,33);12*1H2/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;;;;;;;;;;;;
InChIKeyGSHGHCVYAXJKDK-VVCARPLNSA-N
XLogP-5.54
TPSA481.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.69
LogP ≤ 5-5.54
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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Frequently Asked Questions

What is the IUPAC name of 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate?
The IUPAC name of 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate (CID 175335507) is 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate.
What is the SMILES notation for 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate?
The canonical SMILES for 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.
What is the InChIKey of 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate?
The InChIKey is GSHGHCVYAXJKDK-VVCARPLNSA-N. The full InChI is InChI=1S/C26H16N4O3S.12H2O/c31-34(32,33)24-9-1-16(2-10-24)25-14-23-13-21-6-5-19(28-21)11-17-3-4-18(27-17)12-20-7-8-22(29-20)15-26(25)30-23;;;;;;;;;;;;/h1-15H,(H,31,32,33);12*1H2/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-;;;;;;;;;;;;.
What are the key properties of 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate?
4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate has a molecular weight of 680.69 g/mol, XLogP of -5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-porphyrin-2-ylbenzenesulfonic acid;dodecahydrate is sourced from PubChem (CID 175335507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).