4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate

C13H17O7S- — CID 59360408

IUPAC4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate
SMILESO=C(OCCCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C13H18O7S/c14-12(19-3-1-2-4-21(16,17)18)10-7-5-8-9(6-7)20-13(15)11(8)10/h7-11H,1-6H2,(H,16,17,18)/p-1
InChIKeyGXCLCNPAVFWHOU-UHFFFAOYSA-M
MW317.34 g/mol
LogP0.05
Rot. Bonds6

About 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate

4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate (PubChem CID 59360408) has the molecular formula C13H17O7S- and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate
PubChem CID59360408
Molecular FormulaC13H17O7S-
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate
SMILESO=C(OCCCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C13H18O7S/c14-12(19-3-1-2-4-21(16,17)18)10-7-5-8-9(6-7)20-13(15)11(8)10/h7-11H,1-6H2,(H,16,17,18)/p-1
InChIKeyGXCLCNPAVFWHOU-UHFFFAOYSA-M
XLogP0.05
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate (CID 59360408) is 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate is O=C(OCCCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate?
The InChIKey is GXCLCNPAVFWHOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O7S/c14-12(19-3-1-2-4-21(16,17)18)10-7-5-8-9(6-7)20-13(15)11(8)10/h7-11H,1-6H2,(H,16,17,18)/p-1.
What are the key properties of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate?
4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate has a molecular weight of 317.34 g/mol, XLogP of 0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 59360408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).