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

C15H19F3O6S2 — CID 18350304

IUPAC(1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate
SMILESCCCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H19O3S.CHF3O3S/c1-2-9-16-14(15)17-12-8-10-18(11-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,2,8-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXAGHKXZIJQJKAP-UHFFFAOYSA-M
MW416.44 g/mol
LogP3.05
Rot. Bonds4

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

(1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate (PubChem CID 18350304) has the molecular formula C15H19F3O6S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate
PubChem CID18350304
Molecular FormulaC15H19F3O6S2
Molecular Weight416.44 g/mol
Exact Mass416.06
IUPAC Name(1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate
SMILESCCCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H19O3S.CHF3O3S/c1-2-9-16-14(15)17-12-8-10-18(11-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,2,8-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXAGHKXZIJQJKAP-UHFFFAOYSA-M
XLogP3.05
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.05
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 (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate?
The IUPAC name of (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate (CID 18350304) is (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate.
What is the SMILES notation for (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate?
The canonical SMILES for (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate is CCCOC(=O)OC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate?
The InChIKey is XAGHKXZIJQJKAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19O3S.CHF3O3S/c1-2-9-16-14(15)17-12-8-10-18(11-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,2,8-11H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate?
(1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate has a molecular weight of 416.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 18350304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).