benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane

C20H27F3O7S — CID 144944598

IUPACbenzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane
SMILESCC.O=C(OCc1ccccc1)C1(COS(=O)(=O)C(F)(F)F)CCC2(CC1)OCCO2
InChIInChI=1S/C18H21F3O7S.C2H6/c19-18(20,21)29(23,24)28-13-16(6-8-17(9-7-16)26-10-11-27-17)15(22)25-12-14-4-2-1-3-5-14;1-2/h1-5H,6-13H2;1-2H3
InChIKeyXYHDSVJTMNUZIF-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.93
Rot. Bonds6

About benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane

benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane (PubChem CID 144944598) has the molecular formula C20H27F3O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane
PubChem CID144944598
Molecular FormulaC20H27F3O7S
Molecular Weight468.49 g/mol
Exact Mass468.14
IUPAC Namebenzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane
SMILESCC.O=C(OCc1ccccc1)C1(COS(=O)(=O)C(F)(F)F)CCC2(CC1)OCCO2
InChIInChI=1S/C18H21F3O7S.C2H6/c19-18(20,21)29(23,24)28-13-16(6-8-17(9-7-16)26-10-11-27-17)15(22)25-12-14-4-2-1-3-5-14;1-2/h1-5H,6-13H2;1-2H3
InChIKeyXYHDSVJTMNUZIF-UHFFFAOYSA-N
XLogP3.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
CID 126617485
(8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide
CID 157443185
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
benzyl N-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)carbamate
CID 90792459
1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 144944742
ethane;8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
CID 143382520
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
benzyl N-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 59226068
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane?
The IUPAC name of benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane (CID 144944598) is benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane.
What is the SMILES notation for benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane?
The canonical SMILES for benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane is CC.O=C(OCc1ccccc1)C1(COS(=O)(=O)C(F)(F)F)CCC2(CC1)OCCO2.
What is the InChIKey of benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane?
The InChIKey is XYHDSVJTMNUZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O7S.C2H6/c19-18(20,21)29(23,24)28-13-16(6-8-17(9-7-16)26-10-11-27-17)15(22)25-12-14-4-2-1-3-5-14;1-2/h1-5H,6-13H2;1-2H3.
What are the key properties of benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane?
benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane has a molecular weight of 468.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane is sourced from PubChem (CID 144944598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).