[4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate

C16H21F3O5S — CID 135017427

IUPAC[4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(CCCOC2CCCCO2)c1
InChIInChI=1S/C16H21F3O5S/c1-12-7-8-14(24-25(20,21)16(17,18)19)13(11-12)5-4-10-23-15-6-2-3-9-22-15/h7-8,11,15H,2-6,9-10H2,1H3
InChIKeyXLVCHRYYRHPTHE-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.70
Rot. Bonds7

About [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate

[4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate (PubChem CID 135017427) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate
PubChem CID135017427
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Name[4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(CCCOC2CCCCO2)c1
InChIInChI=1S/C16H21F3O5S/c1-12-7-8-14(24-25(20,21)16(17,18)19)13(11-12)5-4-10-23-15-6-2-3-9-22-15/h7-8,11,15H,2-6,9-10H2,1H3
InChIKeyXLVCHRYYRHPTHE-UHFFFAOYSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate (CID 135017427) is [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)c(CCCOC2CCCCO2)c1.
What is the InChIKey of [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate?
The InChIKey is XLVCHRYYRHPTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S/c1-12-7-8-14(24-25(20,21)16(17,18)19)13(11-12)5-4-10-23-15-6-2-3-9-22-15/h7-8,11,15H,2-6,9-10H2,1H3.
What are the key properties of [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate?
[4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate has a molecular weight of 382.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135017427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).