sodium 3-carboxy-4-hydroxybenzenesulfonate

C7H5NaO6S — CID 23662856

IUPACsodium 3-carboxy-4-hydroxybenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[Na+]
InChIInChI=1S/C7H6O6S.Na/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyRILRIYCWJQJNTJ-UHFFFAOYSA-M
MW240.17 g/mol
LogP-3.00
Rot. Bonds2

About sodium 3-carboxy-4-hydroxybenzenesulfonate

sodium 3-carboxy-4-hydroxybenzenesulfonate (PubChem CID 23662856) has the molecular formula C7H5NaO6S and a molecular weight of 240.17 g/mol. Its IUPAC name is sodium 3-carboxy-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 3-carboxy-4-hydroxybenzenesulfonate
PubChem CID23662856
Molecular FormulaC7H5NaO6S
Molecular Weight240.17 g/mol
Exact Mass239.97
IUPAC Namesodium 3-carboxy-4-hydroxybenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[Na+]
InChIInChI=1S/C7H6O6S.Na/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyRILRIYCWJQJNTJ-UHFFFAOYSA-M
XLogP-3.00
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 5-3.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-carboxy-4-hydroxybenzenesulfonate?
The IUPAC name of sodium 3-carboxy-4-hydroxybenzenesulfonate (CID 23662856) is sodium 3-carboxy-4-hydroxybenzenesulfonate.
What is the SMILES notation for sodium 3-carboxy-4-hydroxybenzenesulfonate?
The canonical SMILES for sodium 3-carboxy-4-hydroxybenzenesulfonate is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[Na+].
What is the InChIKey of sodium 3-carboxy-4-hydroxybenzenesulfonate?
The InChIKey is RILRIYCWJQJNTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O6S.Na/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-4-hydroxybenzenesulfonate?
sodium 3-carboxy-4-hydroxybenzenesulfonate has a molecular weight of 240.17 g/mol, XLogP of -3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-4-hydroxybenzenesulfonate is sourced from PubChem (CID 23662856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).