1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid

C10H13F3O5S — CID 90177133

IUPAC1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC=CC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O5S/c1-2-9(8(14)15)6-4-3-5-7(9)18-19(16,17)10(11,12)13/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyYBTNNNKTCMEVJM-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.05
Rot. Bonds4

About 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid

1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid (PubChem CID 90177133) has the molecular formula C10H13F3O5S and a molecular weight of 302.27 g/mol. Its IUPAC name is 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid
PubChem CID90177133
Molecular FormulaC10H13F3O5S
Molecular Weight302.27 g/mol
Exact Mass302.04
IUPAC Name1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC=CC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O5S/c1-2-9(8(14)15)6-4-3-5-7(9)18-19(16,17)10(11,12)13/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyYBTNNNKTCMEVJM-UHFFFAOYSA-N
XLogP2.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic 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-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid (CID 90177133) is 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid is CCC1(C(=O)O)CCC=CC1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YBTNNNKTCMEVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O5S/c1-2-9(8(14)15)6-4-3-5-7(9)18-19(16,17)10(11,12)13/h3,5,7H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid?
1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 302.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90177133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).