methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid

C17H17F3O6S2 — CID 158673625

IUPACmethyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid
SMILESCOC(=O)Oc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H16O3S.CHF3O3S/c1-18-16(17)19-14-9-8-13(15-7-4-10-20-15)11-5-2-3-6-12(11)14;2-1(3,4)8(5,6)7/h2-3,5-6,8-9,15H,4,7,10H2,1H3;(H,5,6,7)
InChIKeyIEGAPEOIAHHWTO-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.95
Rot. Bonds2

About methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid

methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid (PubChem CID 158673625) has the molecular formula C17H17F3O6S2 and a molecular weight of 438.45 g/mol. Its IUPAC name is methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namemethyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid
PubChem CID158673625
Molecular FormulaC17H17F3O6S2
Molecular Weight438.45 g/mol
Exact Mass438.04
IUPAC Namemethyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid
SMILESCOC(=O)Oc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H16O3S.CHF3O3S/c1-18-16(17)19-14-9-8-13(15-7-4-10-20-15)11-5-2-3-6-12(11)14;2-1(3,4)8(5,6)7/h2-3,5-6,8-9,15H,4,7,10H2,1H3;(H,5,6,7)
InChIKeyIEGAPEOIAHHWTO-UHFFFAOYSA-N
XLogP4.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(Methoxymethoxy)naphthalen-1-yl]-2-(trifluoromethylsulfonylmethyl)naphthalene
CID 102255565
3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 11451503
1-[6-(Ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350151
Butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
CID 18350218
1-[7-(Ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350220
Butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
CID 18350227
Ethyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
CID 18350236
Propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
CID 18350248
Tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
CID 18350252
Ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
CID 18350263
Propyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
CID 18350265
1-[7-(Methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350267

Frequently Asked Questions

What is the IUPAC name of methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid?
The IUPAC name of methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid (CID 158673625) is methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid.
What is the SMILES notation for methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid?
The canonical SMILES for methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid is COC(=O)Oc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid?
The InChIKey is IEGAPEOIAHHWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S.CHF3O3S/c1-18-16(17)19-14-9-8-13(15-7-4-10-20-15)11-5-2-3-6-12(11)14;2-1(3,4)8(5,6)7/h2-3,5-6,8-9,15H,4,7,10H2,1H3;(H,5,6,7).
What are the key properties of methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid?
methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid has a molecular weight of 438.45 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-(thiolan-2-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 158673625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).