4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid

C26H20N2O6S2 — CID 58667396

IUPAC4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid
SMILESCc1cc(-c2ccc(OS(=O)O)cc2)c2ccc3c(-c4ccc(S(=O)(=O)O)cc4)cc(C)nc3c2n1
InChIInChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)34-35(29)30)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(31,32)33/h3-14H,1-2H3,(H,29,30)(H,31,32,33)
InChIKeyYSUJZFAGWGUUTJ-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.50
Rot. Bonds5

About 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid

4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid (PubChem CID 58667396) has the molecular formula C26H20N2O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid
PubChem CID58667396
Molecular FormulaC26H20N2O6S2
Molecular Weight520.59 g/mol
Exact Mass520.08
IUPAC Name4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid
SMILESCc1cc(-c2ccc(OS(=O)O)cc2)c2ccc3c(-c4ccc(S(=O)(=O)O)cc4)cc(C)nc3c2n1
InChIInChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)34-35(29)30)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(31,32)33/h3-14H,1-2H3,(H,29,30)(H,31,32,33)
InChIKeyYSUJZFAGWGUUTJ-UHFFFAOYSA-N
XLogP5.50
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid?
The IUPAC name of 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid (CID 58667396) is 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid?
The canonical SMILES for 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid is Cc1cc(-c2ccc(OS(=O)O)cc2)c2ccc3c(-c4ccc(S(=O)(=O)O)cc4)cc(C)nc3c2n1.
What is the InChIKey of 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid?
The InChIKey is YSUJZFAGWGUUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)34-35(29)30)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(31,32)33/h3-14H,1-2H3,(H,29,30)(H,31,32,33).
What are the key properties of 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid?
4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid has a molecular weight of 520.59 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid is sourced from PubChem (CID 58667396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).