ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate

C19H26O6S2 — CID 19849033

IUPACethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)OC(COS(=O)(=O)c1ccc(C)cc1)CS2
InChIInChI=1S/C19H26O6S2/c1-3-23-18(20)10-15-8-9-19(11-15)25-16(13-26-19)12-24-27(21,22)17-6-4-14(2)5-7-17/h4-7,15-16H,3,8-13H2,1-2H3
InChIKeyJGNSDHBQZYLZJH-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.28
Rot. Bonds7

About ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate

ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate (PubChem CID 19849033) has the molecular formula C19H26O6S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate
PubChem CID19849033
Molecular FormulaC19H26O6S2
Molecular Weight414.55 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)OC(COS(=O)(=O)c1ccc(C)cc1)CS2
InChIInChI=1S/C19H26O6S2/c1-3-23-18(20)10-15-8-9-19(11-15)25-16(13-26-19)12-24-27(21,22)17-6-4-14(2)5-7-17/h4-7,15-16H,3,8-13H2,1-2H3
InChIKeyJGNSDHBQZYLZJH-UHFFFAOYSA-N
XLogP3.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate (CID 19849033) is ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate is CCOC(=O)CC1CCC2(C1)OC(COS(=O)(=O)c1ccc(C)cc1)CS2.
What is the InChIKey of ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is JGNSDHBQZYLZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6S2/c1-3-23-18(20)10-15-8-9-19(11-15)25-16(13-26-19)12-24-27(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-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate?
ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 414.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methylphenyl)sulfonyloxymethyl]-1-oxa-4-thiaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 19849033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).