disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate

C24H16N2Na2O7S2 — CID 22056818

IUPACdisodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1.[Na+].[Na+]
InChIInChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2
InChIKeyPFNPMHXHQCVXED-UHFFFAOYSA-L
MW554.51 g/mol
LogP-2.89
Rot. Bonds4

About disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate

disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate (PubChem CID 22056818) has the molecular formula C24H16N2Na2O7S2 and a molecular weight of 554.51 g/mol. Its IUPAC name is disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate.

Molecular Properties

Compound Namedisodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate
PubChem CID22056818
Molecular FormulaC24H16N2Na2O7S2
Molecular Weight554.51 g/mol
Exact Mass554.02
IUPAC Namedisodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1.[Na+].[Na+]
InChIInChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2
InChIKeyPFNPMHXHQCVXED-UHFFFAOYSA-L
XLogP-2.89
TPSA171.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate?
The IUPAC name of disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate (CID 22056818) is disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate.
What is the SMILES notation for disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate?
The canonical SMILES for disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate is O.O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate?
The InChIKey is PFNPMHXHQCVXED-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2.
What are the key properties of disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate?
disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate has a molecular weight of 554.51 g/mol, XLogP of -2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate is sourced from PubChem (CID 22056818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).