methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate

C13H15F3O6S2 — CID 18350147

IUPACmethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
SMILESCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H15O3S.CHF3O3S/c1-14-12(13)15-10-7-8-16(9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-6,10H,7-9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGMGPOVJHILCFFU-UHFFFAOYSA-M
MW388.39 g/mol
LogP2.27
Rot. Bonds2

About methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate

methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate (PubChem CID 18350147) has the molecular formula C13H15F3O6S2 and a molecular weight of 388.39 g/mol. Its IUPAC name is methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
PubChem CID18350147
Molecular FormulaC13H15F3O6S2
Molecular Weight388.39 g/mol
Exact Mass388.03
IUPAC Namemethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
SMILESCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H15O3S.CHF3O3S/c1-14-12(13)15-10-7-8-16(9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-6,10H,7-9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGMGPOVJHILCFFU-UHFFFAOYSA-M
XLogP2.27
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The IUPAC name of methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate (CID 18350147) is methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate.
What is the SMILES notation for methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The canonical SMILES for methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate is COC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The InChIKey is GMGPOVJHILCFFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15O3S.CHF3O3S/c1-14-12(13)15-10-7-8-16(9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-6,10H,7-9H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate has a molecular weight of 388.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 18350147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).