ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

C10H13F3O5S — CID 87398993

IUPACethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3O5S/c1-2-17-9(14)7-3-5-8(6-4-7)18-19(15,16)10(11,12)13/h5,7H,2-4,6H2,1H3/t7-/m1/s1
InChIKeyFKPYEDFRKMRJBL-SSDOTTSWSA-N
MW302.27 g/mol
LogP2.10
Rot. Bonds4

About ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 87398993) has the molecular formula C10H13F3O5S and a molecular weight of 302.27 g/mol. Its IUPAC name is ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID87398993
Molecular FormulaC10H13F3O5S
Molecular Weight302.27 g/mol
Exact Mass302.04
IUPAC Nameethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3O5S/c1-2-17-9(14)7-3-5-8(6-4-7)18-19(15,16)10(11,12)13/h5,7H,2-4,6H2,1H3/t7-/m1/s1
InChIKeyFKPYEDFRKMRJBL-SSDOTTSWSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 87398993) is ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is FKPYEDFRKMRJBL-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13F3O5S/c1-2-17-9(14)7-3-5-8(6-4-7)18-19(15,16)10(11,12)13/h5,7H,2-4,6H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 302.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 87398993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).