2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid

C12H15FO7S — CID 122692821

IUPAC2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OCC(F)CS(=O)(=O)O)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C12H15FO7S/c13-6(4-21(16,17)18)3-19-11(14)9-5-1-7-8(2-5)20-12(15)10(7)9/h5-10H,1-4H2,(H,16,17,18)
InChIKeyNHMUBUVKOAPHLQ-UHFFFAOYSA-N
MW322.31 g/mol
LogP-0.05
Rot. Bonds5

About 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid

2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 122692821) has the molecular formula C12H15FO7S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid
PubChem CID122692821
Molecular FormulaC12H15FO7S
Molecular Weight322.31 g/mol
Exact Mass322.05
IUPAC Name2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OCC(F)CS(=O)(=O)O)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C12H15FO7S/c13-6(4-21(16,17)18)3-19-11(14)9-5-1-7-8(2-5)20-12(15)10(7)9/h5-10H,1-4H2,(H,16,17,18)
InChIKeyNHMUBUVKOAPHLQ-UHFFFAOYSA-N
XLogP-0.05
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid (CID 122692821) is 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid is O=C(OCC(F)CS(=O)(=O)O)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is NHMUBUVKOAPHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO7S/c13-6(4-21(16,17)18)3-19-11(14)9-5-1-7-8(2-5)20-12(15)10(7)9/h5-10H,1-4H2,(H,16,17,18).
What are the key properties of 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid?
2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 322.31 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 122692821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).