ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

C19H26O7S — CID 19849036

IUPACethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)OCC(COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C19H26O7S/c1-3-23-18(20)10-15-8-9-19(11-15)24-12-16(26-19)13-25-27(21,22)17-6-4-14(2)5-7-17/h4-7,15-16H,3,8-13H2,1-2H3
InChIKeyBTVCAFJEIJOTCP-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.57
Rot. Bonds7

About ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (PubChem CID 19849036) has the molecular formula C19H26O7S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
PubChem CID19849036
Molecular FormulaC19H26O7S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Nameethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)OCC(COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C19H26O7S/c1-3-23-18(20)10-15-8-9-19(11-15)24-12-16(26-19)13-25-27(21,22)17-6-4-14(2)5-7-17/h4-7,15-16H,3,8-13H2,1-2H3
InChIKeyBTVCAFJEIJOTCP-UHFFFAOYSA-N
XLogP2.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate
CID 164605278
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate
CID 11144094
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 19813156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (CID 19849036) is ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is CCOC(=O)CC1CCC2(C1)OCC(COS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is BTVCAFJEIJOTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O7S/c1-3-23-18(20)10-15-8-9-19(11-15)24-12-16(26-19)13-25-27(21,22)17-6-4-14(2)5-7-17/h4-7,15-16H,3,8-13H2,1-2H3.
What are the key properties of ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 19849036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).