3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C23H24F6O9S — CID 146647627

IUPAC3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(CC2C5)C4)C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C13
InChIInChI=1S/C23H24F6O9S/c24-22(25,26)21(23(27,28)29,7-39(33,34)35)38-18(31)14-12-4-11-13(14)17(30)36-15(11)16(12)37-19(32)20-5-8-1-9(6-20)3-10(20)2-8/h8-16H,1-7H2,(H,33,34,35)
InChIKeyJQVQSIWIQQCEHM-UHFFFAOYSA-N
MW590.49 g/mol
LogP2.83
Rot. Bonds6

About 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 146647627) has the molecular formula C23H24F6O9S and a molecular weight of 590.49 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID146647627
Molecular FormulaC23H24F6O9S
Molecular Weight590.49 g/mol
Exact Mass590.10
IUPAC Name3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(CC2C5)C4)C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C13
InChIInChI=1S/C23H24F6O9S/c24-22(25,26)21(23(27,28)29,7-39(33,34)35)38-18(31)14-12-4-11-13(14)17(30)36-15(11)16(12)37-19(32)20-5-8-1-9(6-20)3-10(20)2-8/h8-16H,1-7H2,(H,33,34,35)
InChIKeyJQVQSIWIQQCEHM-UHFFFAOYSA-N
XLogP2.83
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 146647627) is 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC2C5)C4)C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C13.
What is the InChIKey of 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is JQVQSIWIQQCEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O9S/c24-22(25,26)21(23(27,28)29,7-39(33,34)35)38-18(31)14-12-4-11-13(14)17(30)36-15(11)16(12)37-19(32)20-5-8-1-9(6-20)3-10(20)2-8/h8-16H,1-7H2,(H,33,34,35).
What are the key properties of 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 590.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 146647627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).