sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate

C6H5NaO6S — CID 71752262

IUPACsodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate
SMILESO=[13CH][13c]1[13cH][13cH][13c]([13CH2]OS(=O)(=O)[O-])o1.[Na+]
InChIInChI=1S/C6H6O6S.Na/c7-3-5-1-2-6(12-5)4-11-13(8,9)10;/h1-3H,4H2,(H,8,9,10);/q;+1/p-1/i1+1,2+1,3+1,4+1,5+1,6+1;
InChIKeyKTRGQDPJPVHDGB-BVNCJLROSA-M
MW234.11 g/mol
LogP-2.93
Rot. Bonds4

About sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate

sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate (PubChem CID 71752262) has the molecular formula C6H5NaO6S and a molecular weight of 234.11 g/mol. Its IUPAC name is sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate.

Molecular Properties

Compound Namesodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate
PubChem CID71752262
Molecular FormulaC6H5NaO6S
Molecular Weight234.11 g/mol
Exact Mass233.99
IUPAC Namesodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate
SMILESO=[13CH][13c]1[13cH][13cH][13c]([13CH2]OS(=O)(=O)[O-])o1.[Na+]
InChIInChI=1S/C6H6O6S.Na/c7-3-5-1-2-6(12-5)4-11-13(8,9)10;/h1-3H,4H2,(H,8,9,10);/q;+1/p-1/i1+1,2+1,3+1,4+1,5+1,6+1;
InChIKeyKTRGQDPJPVHDGB-BVNCJLROSA-M
XLogP-2.93
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate?
The IUPAC name of sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate (CID 71752262) is sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate.
What is the SMILES notation for sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate?
The canonical SMILES for sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate is O=[13CH][13c]1[13cH][13cH][13c]([13CH2]OS(=O)(=O)[O-])o1.[Na+].
What is the InChIKey of sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate?
The InChIKey is KTRGQDPJPVHDGB-BVNCJLROSA-M. The full InChI is InChI=1S/C6H6O6S.Na/c7-3-5-1-2-6(12-5)4-11-13(8,9)10;/h1-3H,4H2,(H,8,9,10);/q;+1/p-1/i1+1,2+1,3+1,4+1,5+1,6+1;.
What are the key properties of sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate?
sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate has a molecular weight of 234.11 g/mol, XLogP of -2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate is sourced from PubChem (CID 71752262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).