disodium;bis(4-hydroxybenzenesulfonate);dihydrate

C12H14Na2O10S2 — CID 160943601

IUPACdisodium;bis(4-hydroxybenzenesulfonate);dihydrate
SMILESO.O.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+]
InChIInChI=1S/2C6H6O4S.2Na.2H2O/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;;/h2*1-4,7H,(H,8,9,10);;;2*1H2/q;;2*+1;;/p-2
InChIKeyUYGIXWCYGSSFCF-UHFFFAOYSA-L
MW428.35 g/mol
LogP-7.05
Rot. Bonds2

About disodium;bis(4-hydroxybenzenesulfonate);dihydrate

disodium;bis(4-hydroxybenzenesulfonate);dihydrate (PubChem CID 160943601) has the molecular formula C12H14Na2O10S2 and a molecular weight of 428.35 g/mol. Its IUPAC name is disodium;bis(4-hydroxybenzenesulfonate);dihydrate.

Molecular Properties

Compound Namedisodium;bis(4-hydroxybenzenesulfonate);dihydrate
PubChem CID160943601
Molecular FormulaC12H14Na2O10S2
Molecular Weight428.35 g/mol
Exact Mass427.98
IUPAC Namedisodium;bis(4-hydroxybenzenesulfonate);dihydrate
SMILESO.O.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+]
InChIInChI=1S/2C6H6O4S.2Na.2H2O/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;;/h2*1-4,7H,(H,8,9,10);;;2*1H2/q;;2*+1;;/p-2
InChIKeyUYGIXWCYGSSFCF-UHFFFAOYSA-L
XLogP-7.05
TPSA217.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 5-7.05
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;bis(4-hydroxybenzenesulfonate);dihydrate?
The IUPAC name of disodium;bis(4-hydroxybenzenesulfonate);dihydrate (CID 160943601) is disodium;bis(4-hydroxybenzenesulfonate);dihydrate.
What is the SMILES notation for disodium;bis(4-hydroxybenzenesulfonate);dihydrate?
The canonical SMILES for disodium;bis(4-hydroxybenzenesulfonate);dihydrate is O.O.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;bis(4-hydroxybenzenesulfonate);dihydrate?
The InChIKey is UYGIXWCYGSSFCF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6O4S.2Na.2H2O/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;;/h2*1-4,7H,(H,8,9,10);;;2*1H2/q;;2*+1;;/p-2.
What are the key properties of disodium;bis(4-hydroxybenzenesulfonate);dihydrate?
disodium;bis(4-hydroxybenzenesulfonate);dihydrate has a molecular weight of 428.35 g/mol, XLogP of -7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(4-hydroxybenzenesulfonate);dihydrate is sourced from PubChem (CID 160943601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).