1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate

C18H19F3O4S2 — CID 18350128

IUPAC1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(COC2CC[S+](c3ccccc3)C2)cc1
InChIInChI=1S/C17H19OS.CHF3O3S/c1-3-7-15(8-4-1)13-18-16-11-12-19(14-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-10,16H,11-14H2;(H,5,6,7)/q+1;/p-1
InChIKeyVMNPTPXMIFIWIY-UHFFFAOYSA-M
MW420.47 g/mol
LogP3.70
Rot. Bonds4

About 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate

1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350128) has the molecular formula C18H19F3O4S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350128
Molecular FormulaC18H19F3O4S2
Molecular Weight420.47 g/mol
Exact Mass420.07
IUPAC Name1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(COC2CC[S+](c3ccccc3)C2)cc1
InChIInChI=1S/C17H19OS.CHF3O3S/c1-3-7-15(8-4-1)13-18-16-11-12-19(14-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-10,16H,11-14H2;(H,5,6,7)/q+1;/p-1
InChIKeyVMNPTPXMIFIWIY-UHFFFAOYSA-M
XLogP3.70
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate (CID 18350128) is 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(COC2CC[S+](c3ccccc3)C2)cc1.
What is the InChIKey of 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is VMNPTPXMIFIWIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19OS.CHF3O3S/c1-3-7-15(8-4-1)13-18-16-11-12-19(14-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-10,16H,11-14H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate?
1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 420.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).