[2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate

C15H19F3O5S — CID 18003724

IUPAC[2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OC1CCCCO1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3O5S/c1-24(19,20)22-10-13(23-14-7-2-3-8-21-14)11-5-4-6-12(9-11)15(16,17)18/h4-6,9,13-14H,2-3,7-8,10H2,1H3
InChIKeySGJPLSDWZHAXOY-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.27
Rot. Bonds6

About [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate

[2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate (PubChem CID 18003724) has the molecular formula C15H19F3O5S and a molecular weight of 368.37 g/mol. Its IUPAC name is [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate
PubChem CID18003724
Molecular FormulaC15H19F3O5S
Molecular Weight368.37 g/mol
Exact Mass368.09
IUPAC Name[2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OC1CCCCO1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3O5S/c1-24(19,20)22-10-13(23-14-7-2-3-8-21-14)11-5-4-6-12(9-11)15(16,17)18/h4-6,9,13-14H,2-3,7-8,10H2,1H3
InChIKeySGJPLSDWZHAXOY-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The IUPAC name of [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate (CID 18003724) is [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate.
What is the SMILES notation for [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The canonical SMILES for [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate is CS(=O)(=O)OCC(OC1CCCCO1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The InChIKey is SGJPLSDWZHAXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O5S/c1-24(19,20)22-10-13(23-14-7-2-3-8-21-14)11-5-4-6-12(9-11)15(16,17)18/h4-6,9,13-14H,2-3,7-8,10H2,1H3.
What are the key properties of [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
[2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate has a molecular weight of 368.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-2-yloxy)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate is sourced from PubChem (CID 18003724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).