tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate

C23H25F6O4S+ — CID 140915984

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(COc1ccc([S+]2CCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H25F6O4S/c1-20(2,3)32-19(30)33-21(22(24,25)26,23(27,28)29)14-31-17-10-11-18(34-12-6-7-13-34)16-9-5-4-8-15(16)17/h4-5,8-11H,6-7,12-14H2,1-3H3/q+1
InChIKeyUMIGLSKIHNSDLL-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.80
Rot. Bonds5

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate (PubChem CID 140915984) has the molecular formula C23H25F6O4S+ and a molecular weight of 511.50 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate
PubChem CID140915984
Molecular FormulaC23H25F6O4S+
Molecular Weight511.50 g/mol
Exact Mass511.14
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(COc1ccc([S+]2CCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H25F6O4S/c1-20(2,3)32-19(30)33-21(22(24,25)26,23(27,28)29)14-31-17-10-11-18(34-12-6-7-13-34)16-9-5-4-8-15(16)17/h4-5,8-11H,6-7,12-14H2,1-3H3/q+1
InChIKeyUMIGLSKIHNSDLL-UHFFFAOYSA-N
XLogP6.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate with MolForge

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Related Compounds

(tert-Butoxycarbonylmethoxynaphthyl)-diphenylsulfonium triflate
CID 16213835
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
1-(6-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-[6-(Ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350151
1-[6-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350168
2-[5-(Thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate
CID 18350177
1-(7-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350190
1-[6-(1-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350201
1-[7-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(6-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350209
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate (CID 140915984) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate is CC(C)(C)OC(=O)OC(COc1ccc([S+]2CCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate?
The InChIKey is UMIGLSKIHNSDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6O4S/c1-20(2,3)32-19(30)33-21(22(24,25)26,23(27,28)29)14-31-17-10-11-18(34-12-6-7-13-34)16-9-5-4-8-15(16)17/h4-5,8-11H,6-7,12-14H2,1-3H3/q+1.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate has a molecular weight of 511.50 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-yl] carbonate is sourced from PubChem (CID 140915984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).