disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate

C10H10Na2O10S2 — CID 2723846

IUPACdisodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate
SMILESO.O.O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIInChI=1S/C10H8O8S2.2Na.2H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;;2*1H2/q;2*+1;;/p-2
InChIKeyQUEAKWJKJBFNEG-UHFFFAOYSA-L
MW400.29 g/mol
LogP-7.58
Rot. Bonds2

About disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate

disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate (PubChem CID 2723846) has the molecular formula C10H10Na2O10S2 and a molecular weight of 400.29 g/mol. Its IUPAC name is disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate.

Molecular Properties

Compound Namedisodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate
PubChem CID2723846
Molecular FormulaC10H10Na2O10S2
Molecular Weight400.29 g/mol
Exact Mass399.95
IUPAC Namedisodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate
SMILESO.O.O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIInChI=1S/C10H8O8S2.2Na.2H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;;2*1H2/q;2*+1;;/p-2
InChIKeyQUEAKWJKJBFNEG-UHFFFAOYSA-L
XLogP-7.58
TPSA217.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 5-7.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate?
The IUPAC name of disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate (CID 2723846) is disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate.
What is the SMILES notation for disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate?
The canonical SMILES for disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate is O.O.O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].
What is the InChIKey of disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate?
The InChIKey is QUEAKWJKJBFNEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8O8S2.2Na.2H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;;2*1H2/q;2*+1;;/p-2.
What are the key properties of disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate?
disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate has a molecular weight of 400.29 g/mol, XLogP of -7.58, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4,5-dihydroxynaphthalene-2,7-disulfonate;dihydrate is sourced from PubChem (CID 2723846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).