tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate

C16H21F3O6S2 — CID 18350122

IUPACtert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H21O3S.CHF3O3S/c1-15(2,3)18-14(16)17-12-9-10-19(11-12)13-7-5-4-6-8-13;2-1(3,4)8(5,6)7/h4-8,12H,9-11H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRQICZRCCZVUQGR-UHFFFAOYSA-M
MW430.47 g/mol
LogP3.44
Rot. Bonds2

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

tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate (PubChem CID 18350122) has the molecular formula C16H21F3O6S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
PubChem CID18350122
Molecular FormulaC16H21F3O6S2
Molecular Weight430.47 g/mol
Exact Mass430.07
IUPAC Nametert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H21O3S.CHF3O3S/c1-15(2,3)18-14(16)17-12-9-10-19(11-12)13-7-5-4-6-8-13;2-1(3,4)8(5,6)7/h4-8,12H,9-11H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRQICZRCCZVUQGR-UHFFFAOYSA-M
XLogP3.44
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.44
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 tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate (CID 18350122) is tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate is CC(C)(C)OC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The InChIKey is RQICZRCCZVUQGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21O3S.CHF3O3S/c1-15(2,3)18-14(16)17-12-9-10-19(11-12)13-7-5-4-6-8-13;2-1(3,4)8(5,6)7/h4-8,12H,9-11H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate has a molecular weight of 430.47 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 18350122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).