sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride

C12H9NaO10S2 — CID 173045558

IUPACsodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
SMILESO=C(O)c1cc(S(=O)(=O)O)c2cc(C(=O)O)cc(S(=O)(=O)O)c2c1.[H-].[Na+]
InChIInChI=1S/C12H8O10S2.Na.H/c13-11(14)5-1-7-8(10(3-5)24(20,21)22)2-6(12(15)16)4-9(7)23(17,18)19;;/h1-4H,(H,13,14)(H,15,16)(H,17,18,19)(H,20,21,22);;/q;+1;-1
InChIKeyFVNFPZKEYMNXOE-UHFFFAOYSA-N
MW400.32 g/mol
LogP-2.15
Rot. Bonds4

About sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride

sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride (PubChem CID 173045558) has the molecular formula C12H9NaO10S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride.

Molecular Properties

Compound Namesodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
PubChem CID173045558
Molecular FormulaC12H9NaO10S2
Molecular Weight400.32 g/mol
Exact Mass399.95
IUPAC Namesodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
SMILESO=C(O)c1cc(S(=O)(=O)O)c2cc(C(=O)O)cc(S(=O)(=O)O)c2c1.[H-].[Na+]
InChIInChI=1S/C12H8O10S2.Na.H/c13-11(14)5-1-7-8(10(3-5)24(20,21)22)2-6(12(15)16)4-9(7)23(17,18)19;;/h1-4H,(H,13,14)(H,15,16)(H,17,18,19)(H,20,21,22);;/q;+1;-1
InChIKeyFVNFPZKEYMNXOE-UHFFFAOYSA-N
XLogP-2.15
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride?
The IUPAC name of sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride (CID 173045558) is sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride.
What is the SMILES notation for sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride?
The canonical SMILES for sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride is O=C(O)c1cc(S(=O)(=O)O)c2cc(C(=O)O)cc(S(=O)(=O)O)c2c1.[H-].[Na+].
What is the InChIKey of sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride?
The InChIKey is FVNFPZKEYMNXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O10S2.Na.H/c13-11(14)5-1-7-8(10(3-5)24(20,21)22)2-6(12(15)16)4-9(7)23(17,18)19;;/h1-4H,(H,13,14)(H,15,16)(H,17,18,19)(H,20,21,22);;/q;+1;-1.
What are the key properties of sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride?
sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride has a molecular weight of 400.32 g/mol, XLogP of -2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride is sourced from PubChem (CID 173045558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).