[2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium

C16H22F3O5S2+ — CID 135030485

IUPAC[2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
SMILESCC(C)[S+](OS(=O)(=O)C(F)(F)F)c1ccccc1CO[C@H]1CCCCO1
InChIInChI=1S/C16H22F3O5S2/c1-12(2)25(24-26(20,21)16(17,18)19)14-8-4-3-7-13(14)11-23-15-9-5-6-10-22-15/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/q+1/t15-,25?/m0/s1
InChIKeyODHGFDJMZZJAFI-JMTKMGNOSA-N
MW415.48 g/mol
LogP3.90
Rot. Bonds7

About [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium

[2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium (PubChem CID 135030485) has the molecular formula C16H22F3O5S2+ and a molecular weight of 415.48 g/mol. Its IUPAC name is [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium.

Molecular Properties

Compound Name[2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
PubChem CID135030485
Molecular FormulaC16H22F3O5S2+
Molecular Weight415.48 g/mol
Exact Mass415.09
IUPAC Name[2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
SMILESCC(C)[S+](OS(=O)(=O)C(F)(F)F)c1ccccc1CO[C@H]1CCCCO1
InChIInChI=1S/C16H22F3O5S2/c1-12(2)25(24-26(20,21)16(17,18)19)14-8-4-3-7-13(14)11-23-15-9-5-6-10-22-15/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/q+1/t15-,25?/m0/s1
InChIKeyODHGFDJMZZJAFI-JMTKMGNOSA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The IUPAC name of [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium (CID 135030485) is [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium.
What is the SMILES notation for [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The canonical SMILES for [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium is CC(C)[S+](OS(=O)(=O)C(F)(F)F)c1ccccc1CO[C@H]1CCCCO1.
What is the InChIKey of [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The InChIKey is ODHGFDJMZZJAFI-JMTKMGNOSA-N. The full InChI is InChI=1S/C16H22F3O5S2/c1-12(2)25(24-26(20,21)16(17,18)19)14-8-4-3-7-13(14)11-23-15-9-5-6-10-22-15/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/q+1/t15-,25?/m0/s1.
What are the key properties of [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
[2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium has a molecular weight of 415.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium is sourced from PubChem (CID 135030485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).