sodium;4-sulfophenolate;dihydrate

C6H9NaO6S — CID 131664379

IUPACsodium;4-sulfophenolate;dihydrate
SMILESO.O.O=S(=O)(O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C6H6O4S.Na.2H2O/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4,7H,(H,8,9,10);;2*1H2/q;+1;;/p-1
InChIKeySXONATFNYJWFNK-UHFFFAOYSA-M
MW232.19 g/mol
LogP-4.64
Rot. Bonds1

About sodium;4-sulfophenolate;dihydrate

sodium;4-sulfophenolate;dihydrate (PubChem CID 131664379) has the molecular formula C6H9NaO6S and a molecular weight of 232.19 g/mol. Its IUPAC name is sodium;4-sulfophenolate;dihydrate.

Molecular Properties

Compound Namesodium;4-sulfophenolate;dihydrate
PubChem CID131664379
Molecular FormulaC6H9NaO6S
Molecular Weight232.19 g/mol
Exact Mass232.00
IUPAC Namesodium;4-sulfophenolate;dihydrate
SMILESO.O.O=S(=O)(O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C6H6O4S.Na.2H2O/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4,7H,(H,8,9,10);;2*1H2/q;+1;;/p-1
InChIKeySXONATFNYJWFNK-UHFFFAOYSA-M
XLogP-4.64
TPSA140.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-4.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-sulfophenolate;dihydrate?
The IUPAC name of sodium;4-sulfophenolate;dihydrate (CID 131664379) is sodium;4-sulfophenolate;dihydrate.
What is the SMILES notation for sodium;4-sulfophenolate;dihydrate?
The canonical SMILES for sodium;4-sulfophenolate;dihydrate is O.O.O=S(=O)(O)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium;4-sulfophenolate;dihydrate?
The InChIKey is SXONATFNYJWFNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4S.Na.2H2O/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4,7H,(H,8,9,10);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;4-sulfophenolate;dihydrate?
sodium;4-sulfophenolate;dihydrate has a molecular weight of 232.19 g/mol, XLogP of -4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-sulfophenolate;dihydrate is sourced from PubChem (CID 131664379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).