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

C16H16F4O5S — CID 118207976

IUPACbenzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(CF)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H16F4O5S/c17-11-15(14(21)24-10-12-4-2-1-3-5-12)8-6-13(7-9-15)25-26(22,23)16(18,19)20/h1-6H,7-11H2
InChIKeyXGKGDDJQPAKQRZ-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.62
Rot. Bonds6

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

benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 118207976) has the molecular formula C16H16F4O5S and a molecular weight of 396.36 g/mol. Its IUPAC name is benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID118207976
Molecular FormulaC16H16F4O5S
Molecular Weight396.36 g/mol
Exact Mass396.07
IUPAC Namebenzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(CF)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H16F4O5S/c17-11-15(14(21)24-10-12-4-2-1-3-5-12)8-6-13(7-9-15)25-26(22,23)16(18,19)20/h1-6H,7-11H2
InChIKeyXGKGDDJQPAKQRZ-UHFFFAOYSA-N
XLogP3.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.62
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 benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 118207976) is benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is O=C(OCc1ccccc1)C1(CF)CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is XGKGDDJQPAKQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O5S/c17-11-15(14(21)24-10-12-4-2-1-3-5-12)8-6-13(7-9-15)25-26(22,23)16(18,19)20/h1-6H,7-11H2.
What are the key properties of benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(fluoromethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 118207976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).