3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C25H28F6O9S — CID 146262424

IUPAC3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CCC5CCC(CC5C2)C4)C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C13
InChIInChI=1S/C25H28F6O9S/c26-24(27,28)23(25(29,30)31,9-41(35,36)37)40-20(33)16-14-6-13-15(16)19(32)38-17(13)18(14)39-21(34)22-4-3-11-2-1-10(7-22)5-12(11)8-22/h10-18H,1-9H2,(H,35,36,37)
InChIKeyDUSWJUJWOXKJLX-UHFFFAOYSA-N
MW618.54 g/mol
LogP3.61
Rot. Bonds6

About 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[5.3.1.04,9]undecane-1-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[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 146262424) has the molecular formula C25H28F6O9S and a molecular weight of 618.54 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[5.3.1.04,9]undecane-1-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[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID146262424
Molecular FormulaC25H28F6O9S
Molecular Weight618.54 g/mol
Exact Mass618.14
IUPAC Name3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CCC5CCC(CC5C2)C4)C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C13
InChIInChI=1S/C25H28F6O9S/c26-24(27,28)23(25(29,30)31,9-41(35,36)37)40-20(33)16-14-6-13-15(16)19(32)38-17(13)18(14)39-21(34)22-4-3-11-2-1-10(7-22)5-12(11)8-22/h10-18H,1-9H2,(H,35,36,37)
InChIKeyDUSWJUJWOXKJLX-UHFFFAOYSA-N
XLogP3.61
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.54
LogP ≤ 53.61
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[5.3.1.04,9]undecane-1-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[5.3.1.04,9]undecane-1-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[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 146262424) is 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[5.3.1.04,9]undecane-1-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[5.3.1.04,9]undecane-1-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[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C1OC2C3CC(C2OC(=O)C24CCC5CCC(CC5C2)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[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is DUSWJUJWOXKJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6O9S/c26-24(27,28)23(25(29,30)31,9-41(35,36)37)40-20(33)16-14-6-13-15(16)19(32)38-17(13)18(14)39-21(34)22-4-3-11-2-1-10(7-22)5-12(11)8-22/h10-18H,1-9H2,(H,35,36,37).
What are the key properties of 3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[5.3.1.04,9]undecane-1-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[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 618.54 g/mol, XLogP of 3.61, 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[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 146262424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).