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

C18H19F3O4S2 — CID 57079273

IUPAC(1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OS1(c2ccccc2)CCC(OCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C18H19F3O4S2/c19-18(20,21)27(22,23)25-26(17-9-5-2-6-10-17)12-11-16(14-26)24-13-15-7-3-1-4-8-15/h1-10,16H,11-14H2
InChIKeyLQLSEQWNLRYVIT-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.62
Rot. Bonds6

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

(1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate (PubChem CID 57079273) has the molecular formula C18H19F3O4S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is (1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate
PubChem CID57079273
Molecular FormulaC18H19F3O4S2
Molecular Weight420.47 g/mol
Exact Mass420.07
IUPAC Name(1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OS1(c2ccccc2)CCC(OCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C18H19F3O4S2/c19-18(20,21)27(22,23)25-26(17-9-5-2-6-10-17)12-11-16(14-26)24-13-15-7-3-1-4-8-15/h1-10,16H,11-14H2
InChIKeyLQLSEQWNLRYVIT-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.62
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-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate (CID 57079273) is (1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate is O=S(=O)(OS1(c2ccccc2)CCC(OCc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of (1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate?
The InChIKey is LQLSEQWNLRYVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4S2/c19-18(20,21)27(22,23)25-26(17-9-5-2-6-10-17)12-11-16(14-26)24-13-15-7-3-1-4-8-15/h1-10,16H,11-14H2.
What are the key properties of (1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate?
(1-phenyl-3-phenylmethoxythiolan-1-yl) trifluoromethanesulfonate has a molecular weight of 420.47 g/mol, XLogP of 4.62, 6 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-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57079273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).