[2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium

C15H22F3O5S2+ — CID 135032983

IUPAC[2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
SMILESCC[C@@H](OC)OCc1ccccc1[S+](OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C15H22F3O5S2/c1-5-14(21-4)22-10-12-8-6-7-9-13(12)24(11(2)3)23-25(19,20)15(16,17)18/h6-9,11,14H,5,10H2,1-4H3/q+1/t14-,24?/m0/s1
InChIKeyCTQKCPAUBKUZQG-LNYMIDHXSA-N
MW403.46 g/mol
LogP3.75
Rot. Bonds9

About [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium

[2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium (PubChem CID 135032983) has the molecular formula C15H22F3O5S2+ and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium.

Molecular Properties

Compound Name[2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
PubChem CID135032983
Molecular FormulaC15H22F3O5S2+
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name[2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
SMILESCC[C@@H](OC)OCc1ccccc1[S+](OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C15H22F3O5S2/c1-5-14(21-4)22-10-12-8-6-7-9-13(12)24(11(2)3)23-25(19,20)15(16,17)18/h6-9,11,14H,5,10H2,1-4H3/q+1/t14-,24?/m0/s1
InChIKeyCTQKCPAUBKUZQG-LNYMIDHXSA-N
XLogP3.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.75
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
CID 10869815
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
CID 15970770
[2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
CID 135030485
4-(Methylsulfonyl)benzaldehyde dimethyl acetal
CID 13596601
(1-Phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate
CID 57079273
(3,3-Difluoro-1-phenylmethoxybutyl) methanesulfonate
CID 57174363
2-[(4-Ethylsulfonyl-2,3-difluorophenyl)-difluoromethoxy]oxane
CID 57210044
1-(Dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene
CID 67342744
4-(1,1-Difluoropropyl)-3,5-dioxa-2lambda6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane
CID 88522660
4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene
CID 89054179
2-(4-Ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane
CID 118593914
2-(4-Ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane
CID 118593943

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The IUPAC name of [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium (CID 135032983) is [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium.
What is the SMILES notation for [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The canonical SMILES for [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium is CC[C@@H](OC)OCc1ccccc1[S+](OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The InChIKey is CTQKCPAUBKUZQG-LNYMIDHXSA-N. The full InChI is InChI=1S/C15H22F3O5S2/c1-5-14(21-4)22-10-12-8-6-7-9-13(12)24(11(2)3)23-25(19,20)15(16,17)18/h6-9,11,14H,5,10H2,1-4H3/q+1/t14-,24?/m0/s1.
What are the key properties of [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
[2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium has a molecular weight of 403.46 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-methoxypropoxy]methyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium is sourced from PubChem (CID 135032983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).