[2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate

C16H19F3O5S — CID 20828889

IUPAC[2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate
SMILESCc1c(OC(C)(C)COS(=O)(=O)C(F)(F)F)ccc2c1CCCC2=O
InChIInChI=1S/C16H19F3O5S/c1-10-11-5-4-6-13(20)12(11)7-8-14(10)24-15(2,3)9-23-25(21,22)16(17,18)19/h7-8H,4-6,9H2,1-3H3
InChIKeyWJIICEZWZOQPTP-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.54
Rot. Bonds5

About [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate

[2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate (PubChem CID 20828889) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate
PubChem CID20828889
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Name[2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate
SMILESCc1c(OC(C)(C)COS(=O)(=O)C(F)(F)F)ccc2c1CCCC2=O
InChIInChI=1S/C16H19F3O5S/c1-10-11-5-4-6-13(20)12(11)7-8-14(10)24-15(2,3)9-23-25(21,22)16(17,18)19/h7-8H,4-6,9H2,1-3H3
InChIKeyWJIICEZWZOQPTP-UHFFFAOYSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate (CID 20828889) is [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate is Cc1c(OC(C)(C)COS(=O)(=O)C(F)(F)F)ccc2c1CCCC2=O.
What is the InChIKey of [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate?
The InChIKey is WJIICEZWZOQPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-10-11-5-4-6-13(20)12(11)7-8-14(10)24-15(2,3)9-23-25(21,22)16(17,18)19/h7-8H,4-6,9H2,1-3H3.
What are the key properties of [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate?
[2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate has a molecular weight of 380.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(1-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propyl] trifluoromethanesulfonate is sourced from PubChem (CID 20828889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).