(1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate

C14H19F3O4S2 — CID 57290541

IUPAC(1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate
SMILESCCCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C14H19F3O4S2/c1-2-9-20-12-8-10-22(11-12,13-6-4-3-5-7-13)21-23(18,19)14(15,16)17/h3-7,12H,2,8-11H2,1H3
InChIKeyDBLSGXXPCFVBKF-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.83
Rot. Bonds6

About (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate

(1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate (PubChem CID 57290541) has the molecular formula C14H19F3O4S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate
PubChem CID57290541
Molecular FormulaC14H19F3O4S2
Molecular Weight372.43 g/mol
Exact Mass372.07
IUPAC Name(1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate
SMILESCCCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C14H19F3O4S2/c1-2-9-20-12-8-10-22(11-12,13-6-4-3-5-7-13)21-23(18,19)14(15,16)17/h3-7,12H,2,8-11H2,1H3
InChIKeyDBLSGXXPCFVBKF-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate (CID 57290541) is (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate is CCCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1.
What is the InChIKey of (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate?
The InChIKey is DBLSGXXPCFVBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O4S2/c1-2-9-20-12-8-10-22(11-12,13-6-4-3-5-7-13)21-23(18,19)14(15,16)17/h3-7,12H,2,8-11H2,1H3.
What are the key properties of (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate?
(1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate has a molecular weight of 372.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-3-propoxythiolan-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57290541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).