sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate

C8H7NaO8S — CID 170895364

IUPACsodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate
SMILESO=C(O)C(Cc1ccc(S(=O)(=O)[O-])o1)C(=O)O.[Na+]
InChIInChI=1S/C8H8O8S.Na/c9-7(10)5(8(11)12)3-4-1-2-6(16-4)17(13,14)15;/h1-2,5H,3H2,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyAEQLPPKKYGJBCZ-UHFFFAOYSA-M
MW286.19 g/mol
LogP-3.48
Rot. Bonds5

About sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate

sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate (PubChem CID 170895364) has the molecular formula C8H7NaO8S and a molecular weight of 286.19 g/mol. Its IUPAC name is sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate
PubChem CID170895364
Molecular FormulaC8H7NaO8S
Molecular Weight286.19 g/mol
Exact Mass285.98
IUPAC Namesodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate
SMILESO=C(O)C(Cc1ccc(S(=O)(=O)[O-])o1)C(=O)O.[Na+]
InChIInChI=1S/C8H8O8S.Na/c9-7(10)5(8(11)12)3-4-1-2-6(16-4)17(13,14)15;/h1-2,5H,3H2,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyAEQLPPKKYGJBCZ-UHFFFAOYSA-M
XLogP-3.48
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 5-3.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate?
The IUPAC name of sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate (CID 170895364) is sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate.
What is the SMILES notation for sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate?
The canonical SMILES for sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate is O=C(O)C(Cc1ccc(S(=O)(=O)[O-])o1)C(=O)O.[Na+].
What is the InChIKey of sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate?
The InChIKey is AEQLPPKKYGJBCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O8S.Na/c9-7(10)5(8(11)12)3-4-1-2-6(16-4)17(13,14)15;/h1-2,5H,3H2,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate?
sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate has a molecular weight of 286.19 g/mol, XLogP of -3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2,2-dicarboxyethyl)furan-2-sulfonate is sourced from PubChem (CID 170895364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).