(8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide

C18H21F3O7S — CID 157443185

IUPAC(8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide
SMILESO=C=O.O=S(=O)(OCC1(Cc2ccccc2)CCC2(CC1)OCCO2)C(F)(F)F
InChIInChI=1S/C17H21F3O5S.CO2/c18-17(19,20)26(21,22)25-13-15(12-14-4-2-1-3-5-14)6-8-16(9-7-15)23-10-11-24-16;2-1-3/h1-5H,6-13H2;
InChIKeyBRXLSWYSWWGVBU-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.82
Rot. Bonds5

About (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide

(8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide (PubChem CID 157443185) has the molecular formula C18H21F3O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide.

Molecular Properties

Compound Name(8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide
PubChem CID157443185
Molecular FormulaC18H21F3O7S
Molecular Weight438.42 g/mol
Exact Mass438.10
IUPAC Name(8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide
SMILESO=C=O.O=S(=O)(OCC1(Cc2ccccc2)CCC2(CC1)OCCO2)C(F)(F)F
InChIInChI=1S/C17H21F3O5S.CO2/c18-17(19,20)26(21,22)25-13-15(12-14-4-2-1-3-5-14)6-8-16(9-7-15)23-10-11-24-16;2-1-3/h1-5H,6-13H2;
InChIKeyBRXLSWYSWWGVBU-UHFFFAOYSA-N
XLogP2.82
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.82
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 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane
CID 144944598
benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
CID 126617485
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143
1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 144944742
benzyl N-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)carbamate
CID 90792459
1,4-dioxaspiro[4.5]decane;phenylmethanamine
CID 143618966
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid
CID 118011103
ethane;8-phenyl-1,4-dioxaspiro[4.5]decan-8-ol
CID 91262908
2-benzyl-1,4-dioxane-2-sulfonic acid
CID 91282898
ethane;8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
CID 143382520

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide?
The IUPAC name of (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide (CID 157443185) is (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide.
What is the SMILES notation for (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide?
The canonical SMILES for (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide is O=C=O.O=S(=O)(OCC1(Cc2ccccc2)CCC2(CC1)OCCO2)C(F)(F)F.
What is the InChIKey of (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide?
The InChIKey is BRXLSWYSWWGVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S.CO2/c18-17(19,20)26(21,22)25-13-15(12-14-4-2-1-3-5-14)6-8-16(9-7-15)23-10-11-24-16;2-1-3/h1-5H,6-13H2;.
What are the key properties of (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide?
(8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide has a molecular weight of 438.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide is sourced from PubChem (CID 157443185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).