sodium 3,5-dicarboxybenzenesulfonate

C8H5NaO7S — CID 23670844

IUPACsodium 3,5-dicarboxybenzenesulfonate
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyYXTFRJVQOWZDPP-UHFFFAOYSA-M
MW268.18 g/mol
LogP-3.01
Rot. Bonds3

About sodium 3,5-dicarboxybenzenesulfonate

sodium 3,5-dicarboxybenzenesulfonate (PubChem CID 23670844) has the molecular formula C8H5NaO7S and a molecular weight of 268.18 g/mol. Its IUPAC name is sodium 3,5-dicarboxybenzenesulfonate.

Molecular Properties

Compound Namesodium 3,5-dicarboxybenzenesulfonate
PubChem CID23670844
Molecular FormulaC8H5NaO7S
Molecular Weight268.18 g/mol
Exact Mass267.97
IUPAC Namesodium 3,5-dicarboxybenzenesulfonate
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyYXTFRJVQOWZDPP-UHFFFAOYSA-M
XLogP-3.01
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 5-3.01
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 3,5-dicarboxybenzenesulfonate?
The IUPAC name of sodium 3,5-dicarboxybenzenesulfonate (CID 23670844) is sodium 3,5-dicarboxybenzenesulfonate.
What is the SMILES notation for sodium 3,5-dicarboxybenzenesulfonate?
The canonical SMILES for sodium 3,5-dicarboxybenzenesulfonate is O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3,5-dicarboxybenzenesulfonate?
The InChIKey is YXTFRJVQOWZDPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3,5-dicarboxybenzenesulfonate?
sodium 3,5-dicarboxybenzenesulfonate has a molecular weight of 268.18 g/mol, XLogP of -3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-dicarboxybenzenesulfonate is sourced from PubChem (CID 23670844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).