disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate

C10H7NNa2O8S2 — CID 22007903

IUPACdisodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate
SMILESNc1cc(OS(=O)(=O)[O-])c2cccc(OS(=O)(=O)[O-])c2c1.[Na+].[Na+]
InChIInChI=1S/C10H9NO8S2.2Na/c11-6-4-8-7(10(5-6)19-21(15,16)17)2-1-3-9(8)18-20(12,13)14;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyQZQQKLLFMKSMNW-UHFFFAOYSA-L
MW379.28 g/mol
LogP-5.89
Rot. Bonds4

About disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate

disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate (PubChem CID 22007903) has the molecular formula C10H7NNa2O8S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate.

Molecular Properties

Compound Namedisodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate
PubChem CID22007903
Molecular FormulaC10H7NNa2O8S2
Molecular Weight379.28 g/mol
Exact Mass378.94
IUPAC Namedisodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate
SMILESNc1cc(OS(=O)(=O)[O-])c2cccc(OS(=O)(=O)[O-])c2c1.[Na+].[Na+]
InChIInChI=1S/C10H9NO8S2.2Na/c11-6-4-8-7(10(5-6)19-21(15,16)17)2-1-3-9(8)18-20(12,13)14;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyQZQQKLLFMKSMNW-UHFFFAOYSA-L
XLogP-5.89
TPSA158.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 5-5.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate?
The IUPAC name of disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate (CID 22007903) is disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate.
What is the SMILES notation for disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate?
The canonical SMILES for disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate is Nc1cc(OS(=O)(=O)[O-])c2cccc(OS(=O)(=O)[O-])c2c1.[Na+].[Na+].
What is the InChIKey of disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate?
The InChIKey is QZQQKLLFMKSMNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9NO8S2.2Na/c11-6-4-8-7(10(5-6)19-21(15,16)17)2-1-3-9(8)18-20(12,13)14;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate?
disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate has a molecular weight of 379.28 g/mol, XLogP of -5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate is sourced from PubChem (CID 22007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).