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

C14H17F3O6S2 — CID 18350166

IUPACethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
SMILESCCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H17O3S.CHF3O3S/c1-2-15-13(14)16-11-8-9-17(10-11)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-7,11H,2,8-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyWIEWOKKNAFAHGY-UHFFFAOYSA-M
MW402.41 g/mol
LogP2.66
Rot. Bonds3

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

ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate (PubChem CID 18350166) has the molecular formula C14H17F3O6S2 and a molecular weight of 402.41 g/mol. Its IUPAC name is ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
PubChem CID18350166
Molecular FormulaC14H17F3O6S2
Molecular Weight402.41 g/mol
Exact Mass402.04
IUPAC Nameethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
SMILESCCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H17O3S.CHF3O3S/c1-2-15-13(14)16-11-8-9-17(10-11)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-7,11H,2,8-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyWIEWOKKNAFAHGY-UHFFFAOYSA-M
XLogP2.66
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.66
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 ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The IUPAC name of ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate (CID 18350166) is ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate.
What is the SMILES notation for ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The canonical SMILES for ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate is CCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The InChIKey is WIEWOKKNAFAHGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17O3S.CHF3O3S/c1-2-15-13(14)16-11-8-9-17(10-11)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-7,11H,2,8-10H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate has a molecular weight of 402.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 18350166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).