[[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

C17H23F3O5S2 — CID 134928428

IUPAC[[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCOC(c1ccccc1)C1C(=O)CCCC1S(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H23F3O5S2/c1-24-16(12-8-5-4-6-9-12)15-13(21)10-7-11-14(15)26(2,3)25-27(22,23)17(18,19)20/h4-6,8-9,14-16H,7,10-11H2,1-3H3
InChIKeyDYPKPWAYCLSBRC-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.96
Rot. Bonds6

About [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

[[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134928428) has the molecular formula C17H23F3O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134928428
Molecular FormulaC17H23F3O5S2
Molecular Weight428.49 g/mol
Exact Mass428.09
IUPAC Name[[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCOC(c1ccccc1)C1C(=O)CCCC1S(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H23F3O5S2/c1-24-16(12-8-5-4-6-9-12)15-13(21)10-7-11-14(15)26(2,3)25-27(22,23)17(18,19)20/h4-6,8-9,14-16H,7,10-11H2,1-3H3
InChIKeyDYPKPWAYCLSBRC-UHFFFAOYSA-N
XLogP3.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 134928428) is [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is COC(c1ccccc1)C1C(=O)CCCC1S(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is DYPKPWAYCLSBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O5S2/c1-24-16(12-8-5-4-6-9-12)15-13(21)10-7-11-14(15)26(2,3)25-27(22,23)17(18,19)20/h4-6,8-9,14-16H,7,10-11H2,1-3H3.
What are the key properties of [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 428.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[methoxy(phenyl)methyl]-3-oxocyclohexyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134928428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).