[(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate

C17H23F3O7S2 — CID 89365877

IUPAC[(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate
SMILESCOc1ccc(C2OCC(OC(C)SC)[C@H]([C@@H](C)OS(=O)(=O)C(F)(F)F)O2)cc1
InChIInChI=1S/C17H23F3O7S2/c1-10(27-29(21,22)17(18,19)20)15-14(25-11(2)28-4)9-24-16(26-15)12-5-7-13(23-3)8-6-12/h5-8,10-11,14-16H,9H2,1-4H3/t10-,11?,14?,15+,16?/m1/s1
InChIKeyYWDWAGBPWMMNSY-MLIYWKRTSA-N
MW460.49 g/mol
LogP3.46
Rot. Bonds8

About [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate

[(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate (PubChem CID 89365877) has the molecular formula C17H23F3O7S2 and a molecular weight of 460.49 g/mol. Its IUPAC name is [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate
PubChem CID89365877
Molecular FormulaC17H23F3O7S2
Molecular Weight460.49 g/mol
Exact Mass460.08
IUPAC Name[(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate
SMILESCOc1ccc(C2OCC(OC(C)SC)[C@H]([C@@H](C)OS(=O)(=O)C(F)(F)F)O2)cc1
InChIInChI=1S/C17H23F3O7S2/c1-10(27-29(21,22)17(18,19)20)15-14(25-11(2)28-4)9-24-16(26-15)12-5-7-13(23-3)8-6-12/h5-8,10-11,14-16H,9H2,1-4H3/t10-,11?,14?,15+,16?/m1/s1
InChIKeyYWDWAGBPWMMNSY-MLIYWKRTSA-N
XLogP3.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate (CID 89365877) is [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate is COc1ccc(C2OCC(OC(C)SC)[C@H]([C@@H](C)OS(=O)(=O)C(F)(F)F)O2)cc1.
What is the InChIKey of [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate?
The InChIKey is YWDWAGBPWMMNSY-MLIYWKRTSA-N. The full InChI is InChI=1S/C17H23F3O7S2/c1-10(27-29(21,22)17(18,19)20)15-14(25-11(2)28-4)9-24-16(26-15)12-5-7-13(23-3)8-6-12/h5-8,10-11,14-16H,9H2,1-4H3/t10-,11?,14?,15+,16?/m1/s1.
What are the key properties of [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate?
[(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate has a molecular weight of 460.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 89365877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).