sodium 5-methoxycarbonylfuran-2-sulfonate

C6H5NaO6S — CID 87385701

IUPACsodium 5-methoxycarbonylfuran-2-sulfonate
SMILESCOC(=O)c1ccc(S(=O)(=O)[O-])o1.[Na+]
InChIInChI=1S/C6H6O6S.Na/c1-11-6(7)4-2-3-5(12-4)13(8,9)10;/h2-3H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyZKIICPKAEOVRJK-UHFFFAOYSA-M
MW228.16 g/mol
LogP-3.03
Rot. Bonds2

About sodium 5-methoxycarbonylfuran-2-sulfonate

sodium 5-methoxycarbonylfuran-2-sulfonate (PubChem CID 87385701) has the molecular formula C6H5NaO6S and a molecular weight of 228.16 g/mol. Its IUPAC name is sodium 5-methoxycarbonylfuran-2-sulfonate.

Molecular Properties

Compound Namesodium 5-methoxycarbonylfuran-2-sulfonate
PubChem CID87385701
Molecular FormulaC6H5NaO6S
Molecular Weight228.16 g/mol
Exact Mass227.97
IUPAC Namesodium 5-methoxycarbonylfuran-2-sulfonate
SMILESCOC(=O)c1ccc(S(=O)(=O)[O-])o1.[Na+]
InChIInChI=1S/C6H6O6S.Na/c1-11-6(7)4-2-3-5(12-4)13(8,9)10;/h2-3H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyZKIICPKAEOVRJK-UHFFFAOYSA-M
XLogP-3.03
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-3.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-sulfamoylfuran-2-carboxylate
CID 3146896
5-ethoxycarbonylfuran-2-sulfonate
CID 3837677
potassium 5-carboxyfuran-2-sulfonate
CID 90486300
methyl 5-pyrrolidin-1-ylsulfonylfuran-2-carboxylate
CID 716787
3-[(5-methoxycarbonylfuran-2-yl)sulfonylamino]propanoic acid
CID 39733384
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
(5-methoxycarbonylfuran-2-yl)methanetriolate
CID 59286378
methyl 5-[(2S)-2-methylthiomorpholin-4-yl]sulfonylfuran-2-carboxylate
CID 95284121
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
(4-methoxycarbonylphenyl)methyl 5-sulfamoylfuran-2-carboxylate
CID 46426101
methyl 5-[(2-amino-1-cyclopropylethyl)sulfamoyl]furan-2-carboxylate
CID 119986857

Frequently Asked Questions

What is the IUPAC name of sodium 5-methoxycarbonylfuran-2-sulfonate?
The IUPAC name of sodium 5-methoxycarbonylfuran-2-sulfonate (CID 87385701) is sodium 5-methoxycarbonylfuran-2-sulfonate.
What is the SMILES notation for sodium 5-methoxycarbonylfuran-2-sulfonate?
The canonical SMILES for sodium 5-methoxycarbonylfuran-2-sulfonate is COC(=O)c1ccc(S(=O)(=O)[O-])o1.[Na+].
What is the InChIKey of sodium 5-methoxycarbonylfuran-2-sulfonate?
The InChIKey is ZKIICPKAEOVRJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O6S.Na/c1-11-6(7)4-2-3-5(12-4)13(8,9)10;/h2-3H,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 5-methoxycarbonylfuran-2-sulfonate?
sodium 5-methoxycarbonylfuran-2-sulfonate has a molecular weight of 228.16 g/mol, XLogP of -3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methoxycarbonylfuran-2-sulfonate is sourced from PubChem (CID 87385701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).