1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid

C14H17F3O7S — CID 123681124

IUPAC1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid
SMILESCC1(C)C2(C)CCC3(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)OC(=O)C312
InChIInChI=1S/C14H17F3O7S/c1-10(2)11(3)4-5-12(13(10,11)9(19)24-12)8(18)23-6-7(15)14(16,17)25(20,21)22/h7H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyHTAUSJFUZMCQJP-UHFFFAOYSA-N
MW386.34 g/mol
LogP1.47
Rot. Bonds5

About 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid

1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 123681124) has the molecular formula C14H17F3O7S and a molecular weight of 386.34 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid
PubChem CID123681124
Molecular FormulaC14H17F3O7S
Molecular Weight386.34 g/mol
Exact Mass386.06
IUPAC Name1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid
SMILESCC1(C)C2(C)CCC3(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)OC(=O)C312
InChIInChI=1S/C14H17F3O7S/c1-10(2)11(3)4-5-12(13(10,11)9(19)24-12)8(18)23-6-7(15)14(16,17)25(20,21)22/h7H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyHTAUSJFUZMCQJP-UHFFFAOYSA-N
XLogP1.47
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid (CID 123681124) is 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid is CC1(C)C2(C)CCC3(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)OC(=O)C312.
What is the InChIKey of 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is HTAUSJFUZMCQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O7S/c1-10(2)11(3)4-5-12(13(10,11)9(19)24-12)8(18)23-6-7(15)14(16,17)25(20,21)22/h7H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid?
1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 386.34 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 123681124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).