benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

C15H15F3O6S — CID 86692337

IUPACbenzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(O)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H15F3O6S/c16-15(17,18)25(21,22)24-12-6-8-14(20,9-7-12)13(19)23-10-11-4-2-1-3-5-11/h1-6,20H,7-10H2
InChIKeyHQKLUZXWNMBCMZ-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.39
Rot. Bonds5

About benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 86692337) has the molecular formula C15H15F3O6S and a molecular weight of 380.34 g/mol. Its IUPAC name is benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID86692337
Molecular FormulaC15H15F3O6S
Molecular Weight380.34 g/mol
Exact Mass380.05
IUPAC Namebenzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(O)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H15F3O6S/c16-15(17,18)25(21,22)24-12-6-8-14(20,9-7-12)13(19)23-10-11-4-2-1-3-5-11/h1-6,20H,7-10H2
InChIKeyHQKLUZXWNMBCMZ-UHFFFAOYSA-N
XLogP2.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 86692337) is benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is O=C(OCc1ccccc1)C1(O)CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is HQKLUZXWNMBCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O6S/c16-15(17,18)25(21,22)24-12-6-8-14(20,9-7-12)13(19)23-10-11-4-2-1-3-5-11/h1-6,20H,7-10H2.
What are the key properties of benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 380.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-hydroxy-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 86692337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).