ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate

C18H19F3O6S2 — CID 18350263

IUPACethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
SMILESCCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H19O3S.CHF3O3S/c1-2-19-17(18)20-14-8-9-15-13(12-14)6-5-7-16(15)21-10-3-4-11-21;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyKSMHUNGXDKQFID-UHFFFAOYSA-M
MW452.47 g/mol
LogP4.20
Rot. Bonds3

About ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate

ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate (PubChem CID 18350263) has the molecular formula C18H19F3O6S2 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
PubChem CID18350263
Molecular FormulaC18H19F3O6S2
Molecular Weight452.47 g/mol
Exact Mass452.06
IUPAC Nameethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
SMILESCCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H19O3S.CHF3O3S/c1-2-19-17(18)20-14-8-9-15-13(12-14)6-5-7-16(15)21-10-3-4-11-21;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyKSMHUNGXDKQFID-UHFFFAOYSA-M
XLogP4.20
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The IUPAC name of ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate (CID 18350263) is ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate.
What is the SMILES notation for ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The canonical SMILES for ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate is CCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The InChIKey is KSMHUNGXDKQFID-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19O3S.CHF3O3S/c1-2-19-17(18)20-14-8-9-15-13(12-14)6-5-7-16(15)21-10-3-4-11-21;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate has a molecular weight of 452.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 18350263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).