[3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate

C14H19F3O5S2 — CID 57244175

IUPAC[3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
SMILESCOC(C)OC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C14H19F3O5S2/c1-11(20-2)21-12-8-9-23(10-12,13-6-4-3-5-7-13)22-24(18,19)14(15,16)17/h3-7,11-12H,8-10H2,1-2H3
InChIKeySKYCQODKCCQTGT-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.41
Rot. Bonds6

About [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate

[3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate (PubChem CID 57244175) has the molecular formula C14H19F3O5S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
PubChem CID57244175
Molecular FormulaC14H19F3O5S2
Molecular Weight388.43 g/mol
Exact Mass388.06
IUPAC Name[3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
SMILESCOC(C)OC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C14H19F3O5S2/c1-11(20-2)21-12-8-9-23(10-12,13-6-4-3-5-7-13)22-24(18,19)14(15,16)17/h3-7,11-12H,8-10H2,1-2H3
InChIKeySKYCQODKCCQTGT-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate (CID 57244175) is [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate is COC(C)OC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1.
What is the InChIKey of [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is SKYCQODKCCQTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O5S2/c1-11(20-2)21-12-8-9-23(10-12,13-6-4-3-5-7-13)22-24(18,19)14(15,16)17/h3-7,11-12H,8-10H2,1-2H3.
What are the key properties of [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
[3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 388.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57244175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).