[1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate

C18H19F3O4S2 — CID 57240939

IUPAC[1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate
SMILESO=C(Cc1cccc2ccccc12)CS1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C18H19F3O4S2/c19-18(20,21)27(23,24)25-26(10-3-4-11-26)13-16(22)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-2,5-9H,3-4,10-13H2
InChIKeyDQXTZVCANZQXMQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.33
Rot. Bonds6

About [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate

[1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 57240939) has the molecular formula C18H19F3O4S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate
PubChem CID57240939
Molecular FormulaC18H19F3O4S2
Molecular Weight420.47 g/mol
Exact Mass420.07
IUPAC Name[1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate
SMILESO=C(Cc1cccc2ccccc12)CS1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C18H19F3O4S2/c19-18(20,21)27(23,24)25-26(10-3-4-11-26)13-16(22)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-2,5-9H,3-4,10-13H2
InChIKeyDQXTZVCANZQXMQ-UHFFFAOYSA-N
XLogP4.33
TPSA60.44 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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87588450
1-cyclopentyl-3-naphthalen-1-ylpropan-2-one
CID 61055471
[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 139974569
(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate
CID 57292018
1-naphthalen-1-yl-3-phenylpropan-2-one
CID 5314621
(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949149
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
1-hydroxy-3-naphthalen-1-ylpropan-2-one
CID 57239921
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
[(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate
CID 54754546
1-naphthalen-1-ylbutan-2-one
CID 4564544
4,4-dimethyl-1-naphthalen-1-ylpentan-2-one
CID 61055866

Frequently Asked Questions

What is the IUPAC name of [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate (CID 57240939) is [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate is O=C(Cc1cccc2ccccc12)CS1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is DQXTZVCANZQXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4S2/c19-18(20,21)27(23,24)25-26(10-3-4-11-26)13-16(22)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-2,5-9H,3-4,10-13H2.
What are the key properties of [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate?
[1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 420.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57240939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).