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

C16H21F3O6S2 — CID 18350141

IUPACbutyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
SMILESCCCCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H21O3S.CHF3O3S/c1-2-3-10-17-15(16)18-13-9-11-19(12-13)14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-8,13H,2-3,9-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPSWLREMGSDZPOZ-UHFFFAOYSA-M
MW430.47 g/mol
LogP3.44
Rot. Bonds5

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

butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate (PubChem CID 18350141) has the molecular formula C16H21F3O6S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate.

Molecular Properties

Compound Namebutyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
PubChem CID18350141
Molecular FormulaC16H21F3O6S2
Molecular Weight430.47 g/mol
Exact Mass430.07
IUPAC Namebutyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
SMILESCCCCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H21O3S.CHF3O3S/c1-2-3-10-17-15(16)18-13-9-11-19(12-13)14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-8,13H,2-3,9-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPSWLREMGSDZPOZ-UHFFFAOYSA-M
XLogP3.44
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The IUPAC name of butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate (CID 18350141) is butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate.
What is the SMILES notation for butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The canonical SMILES for butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate is CCCCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
The InChIKey is PSWLREMGSDZPOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21O3S.CHF3O3S/c1-2-3-10-17-15(16)18-13-9-11-19(12-13)14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-8,13H,2-3,9-12H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate?
butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate has a molecular weight of 430.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 18350141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).