tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate

C20H23F3O6S2 — CID 18350252

IUPACtert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)Oc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H23O3S.CHF3O3S/c1-19(2,3)22-18(20)21-15-10-9-14-7-6-8-17(16(14)13-15)23-11-4-5-12-23;2-1(3,4)8(5,6)7/h6-10,13H,4-5,11-12H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyBYWUIILTSOWVKF-UHFFFAOYSA-M
MW480.53 g/mol
LogP4.98
Rot. Bonds2

About tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate

tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate (PubChem CID 18350252) has the molecular formula C20H23F3O6S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
PubChem CID18350252
Molecular FormulaC20H23F3O6S2
Molecular Weight480.53 g/mol
Exact Mass480.09
IUPAC Nametert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)Oc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H23O3S.CHF3O3S/c1-19(2,3)22-18(20)21-15-10-9-14-7-6-8-17(16(14)13-15)23-11-4-5-12-23;2-1(3,4)8(5,6)7/h6-10,13H,4-5,11-12H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyBYWUIILTSOWVKF-UHFFFAOYSA-M
XLogP4.98
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.98
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 tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate (CID 18350252) is tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate is CC(C)(C)OC(=O)Oc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
The InChIKey is BYWUIILTSOWVKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23O3S.CHF3O3S/c1-19(2,3)22-18(20)21-15-10-9-14-7-6-8-17(16(14)13-15)23-11-4-5-12-23;2-1(3,4)8(5,6)7/h6-10,13H,4-5,11-12H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate?
tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate has a molecular weight of 480.53 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [8-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 18350252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).