calcium;sodium;carboxy naphthalene-1-sulfonate;hydride

C11H11CaNaO5S — CID 175313978

IUPACcalcium;sodium;carboxy naphthalene-1-sulfonate;hydride
SMILESO=C(O)OS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C11H8O5S.Ca.Na.3H/c12-11(13)16-17(14,15)10-7-3-5-8-4-1-2-6-9(8)10;;;;;/h1-7H,(H,12,13);;;;;/q;+2;+1;3*-1
InChIKeyLHDWCZCXKKRUFD-UHFFFAOYSA-N
MW318.34 g/mol
LogP-0.82
Rot. Bonds2

About calcium;sodium;carboxy naphthalene-1-sulfonate;hydride

calcium;sodium;carboxy naphthalene-1-sulfonate;hydride (PubChem CID 175313978) has the molecular formula C11H11CaNaO5S and a molecular weight of 318.34 g/mol. Its IUPAC name is calcium;sodium;carboxy naphthalene-1-sulfonate;hydride.

Molecular Properties

Compound Namecalcium;sodium;carboxy naphthalene-1-sulfonate;hydride
PubChem CID175313978
Molecular FormulaC11H11CaNaO5S
Molecular Weight318.34 g/mol
Exact Mass317.99
IUPAC Namecalcium;sodium;carboxy naphthalene-1-sulfonate;hydride
SMILESO=C(O)OS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C11H8O5S.Ca.Na.3H/c12-11(13)16-17(14,15)10-7-3-5-8-4-1-2-6-9(8)10;;;;;/h1-7H,(H,12,13);;;;;/q;+2;+1;3*-1
InChIKeyLHDWCZCXKKRUFD-UHFFFAOYSA-N
XLogP-0.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;sodium;carboxy naphthalene-1-sulfonate;hydride?
The IUPAC name of calcium;sodium;carboxy naphthalene-1-sulfonate;hydride (CID 175313978) is calcium;sodium;carboxy naphthalene-1-sulfonate;hydride.
What is the SMILES notation for calcium;sodium;carboxy naphthalene-1-sulfonate;hydride?
The canonical SMILES for calcium;sodium;carboxy naphthalene-1-sulfonate;hydride is O=C(O)OS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-].[H-].[Na+].
What is the InChIKey of calcium;sodium;carboxy naphthalene-1-sulfonate;hydride?
The InChIKey is LHDWCZCXKKRUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S.Ca.Na.3H/c12-11(13)16-17(14,15)10-7-3-5-8-4-1-2-6-9(8)10;;;;;/h1-7H,(H,12,13);;;;;/q;+2;+1;3*-1.
What are the key properties of calcium;sodium;carboxy naphthalene-1-sulfonate;hydride?
calcium;sodium;carboxy naphthalene-1-sulfonate;hydride has a molecular weight of 318.34 g/mol, XLogP of -0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;carboxy naphthalene-1-sulfonate;hydride is sourced from PubChem (CID 175313978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).