[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium

C15H22F3O4S3+ — CID 135033587

IUPAC[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
SMILESCC[C@@H](OC)SCc1ccccc1[S+](OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C15H22F3O4S3/c1-5-14(21-4)23-10-12-8-6-7-9-13(12)24(11(2)3)22-25(19,20)15(16,17)18/h6-9,11,14H,5,10H2,1-4H3/q+1/t14-,24?/m0/s1
InChIKeyPXUGDZJEWNHCMW-LNYMIDHXSA-N
MW419.53 g/mol
LogP4.47
Rot. Bonds9

About [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium

[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium (PubChem CID 135033587) has the molecular formula C15H22F3O4S3+ and a molecular weight of 419.53 g/mol. Its IUPAC name is [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium.

Molecular Properties

Compound Name[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
PubChem CID135033587
Molecular FormulaC15H22F3O4S3+
Molecular Weight419.53 g/mol
Exact Mass419.06
IUPAC Name[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
SMILESCC[C@@H](OC)SCc1ccccc1[S+](OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C15H22F3O4S3/c1-5-14(21-4)23-10-12-8-6-7-9-13(12)24(11(2)3)22-25(19,20)15(16,17)18/h6-9,11,14H,5,10H2,1-4H3/q+1/t14-,24?/m0/s1
InChIKeyPXUGDZJEWNHCMW-LNYMIDHXSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.47
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

2-(2-Ethylphenyl)sulfonyloxirane
CID 71659902
(4-Methylphenyl)sulfonylmethyl trifluoromethanesulfonate
CID 308723
(3-(Methylsulfonyl)propyl 4-methylbenzenesulfonate
CID 22732325
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
1-Methylsulfonyl-2-(trifluoromethyl)benzene
CID 2760762
(4-Methylphenyl)dimethylsulfonium triflate
CID 57271885
Ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]acetate
CID 12717293
S-phenylbenzothiophenium triflate
CID 14971360
1-[(E)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190135
1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190136
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The IUPAC name of [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium (CID 135033587) is [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium.
What is the SMILES notation for [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The canonical SMILES for [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium is CC[C@@H](OC)SCc1ccccc1[S+](OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
The InChIKey is PXUGDZJEWNHCMW-LNYMIDHXSA-N. The full InChI is InChI=1S/C15H22F3O4S3/c1-5-14(21-4)23-10-12-8-6-7-9-13(12)24(11(2)3)22-25(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-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium?
[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium has a molecular weight of 419.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium is sourced from PubChem (CID 135033587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).