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

C19H21F3O6S2 — CID 18350248

IUPACpropyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
SMILESCCCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H21O3S.CHF3O3S/c1-2-10-20-18(19)21-15-8-9-16-14(13-15)6-5-7-17(16)22-11-3-4-12-22;2-1(3,4)8(5,6)7/h5-9,13H,2-4,10-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPJAJJCMFVQULBH-UHFFFAOYSA-M
MW466.50 g/mol
LogP4.59
Rot. Bonds4

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

propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate (PubChem CID 18350248) has the molecular formula C19H21F3O6S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate.

Molecular Properties

Compound Namepropyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
PubChem CID18350248
Molecular FormulaC19H21F3O6S2
Molecular Weight466.50 g/mol
Exact Mass466.07
IUPAC Namepropyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
SMILESCCCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H21O3S.CHF3O3S/c1-2-10-20-18(19)21-15-8-9-16-14(13-15)6-5-7-17(16)22-11-3-4-12-22;2-1(3,4)8(5,6)7/h5-9,13H,2-4,10-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPJAJJCMFVQULBH-UHFFFAOYSA-M
XLogP4.59
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.59
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 propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The IUPAC name of propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate (CID 18350248) is propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate.
What is the SMILES notation for propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The canonical SMILES for propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate is CCCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The InChIKey is PJAJJCMFVQULBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21O3S.CHF3O3S/c1-2-10-20-18(19)21-15-8-9-16-14(13-15)6-5-7-17(16)22-11-3-4-12-22;2-1(3,4)8(5,6)7/h5-9,13H,2-4,10-12H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate has a molecular weight of 466.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 18350248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).