disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate

C10H6Na2O8S2 — CID 66863421

IUPACdisodium;(4-sulfonatooxynaphthalen-1-yl) sulfate
SMILESO=S(=O)([O-])Oc1ccc(OS(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C10H8O8S2.2Na/c11-19(12,13)17-9-5-6-10(18-20(14,15)16)8-4-2-1-3-7(8)9;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyQQHUCUXZHDMFAM-UHFFFAOYSA-L
MW364.26 g/mol
LogP-5.47
Rot. Bonds4

About disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate

disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate (PubChem CID 66863421) has the molecular formula C10H6Na2O8S2 and a molecular weight of 364.26 g/mol. Its IUPAC name is disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate.

Molecular Properties

Compound Namedisodium;(4-sulfonatooxynaphthalen-1-yl) sulfate
PubChem CID66863421
Molecular FormulaC10H6Na2O8S2
Molecular Weight364.26 g/mol
Exact Mass363.93
IUPAC Namedisodium;(4-sulfonatooxynaphthalen-1-yl) sulfate
SMILESO=S(=O)([O-])Oc1ccc(OS(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C10H8O8S2.2Na/c11-19(12,13)17-9-5-6-10(18-20(14,15)16)8-4-2-1-3-7(8)9;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyQQHUCUXZHDMFAM-UHFFFAOYSA-L
XLogP-5.47
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 5-5.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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;(4-sulfonatooxynaphthalen-1-yl) sulfate?
The IUPAC name of disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate (CID 66863421) is disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate.
What is the SMILES notation for disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate?
The canonical SMILES for disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate is O=S(=O)([O-])Oc1ccc(OS(=O)(=O)[O-])c2ccccc12.[Na+].[Na+].
What is the InChIKey of disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate?
The InChIKey is QQHUCUXZHDMFAM-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8O8S2.2Na/c11-19(12,13)17-9-5-6-10(18-20(14,15)16)8-4-2-1-3-7(8)9;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate?
disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate has a molecular weight of 364.26 g/mol, XLogP of -5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate is sourced from PubChem (CID 66863421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).