[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate

C6H9O8S- — CID 59011103

IUPAC[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate
SMILESO=C(O)C1C[C@H](O)C(OS(=O)(=O)[O-])CO1
InChIInChI=1S/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/p-1/t3-,4?,5?/m0/s1
InChIKeyIRTONBQROPNEJZ-KLFYCJEISA-M
MW241.20 g/mol
LogP-1.93
Rot. Bonds3

About [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate

[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate (PubChem CID 59011103) has the molecular formula C6H9O8S- and a molecular weight of 241.20 g/mol. Its IUPAC name is [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate.

Molecular Properties

Compound Name[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate
PubChem CID59011103
Molecular FormulaC6H9O8S-
Molecular Weight241.20 g/mol
Exact Mass241.00
IUPAC Name[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate
SMILESO=C(O)C1C[C@H](O)C(OS(=O)(=O)[O-])CO1
InChIInChI=1S/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/p-1/t3-,4?,5?/m0/s1
InChIKeyIRTONBQROPNEJZ-KLFYCJEISA-M
XLogP-1.93
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate?
The IUPAC name of [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate (CID 59011103) is [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate.
What is the SMILES notation for [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate?
The canonical SMILES for [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate is O=C(O)C1C[C@H](O)C(OS(=O)(=O)[O-])CO1.
What is the InChIKey of [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate?
The InChIKey is IRTONBQROPNEJZ-KLFYCJEISA-M. The full InChI is InChI=1S/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/p-1/t3-,4?,5?/m0/s1.
What are the key properties of [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate?
[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate has a molecular weight of 241.20 g/mol, XLogP of -1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate is sourced from PubChem (CID 59011103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).