ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate

C16H22O6S — CID 138968512

IUPACethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CCO1
InChIInChI=1S/C16H22O6S/c1-3-20-16(17)11-14-10-13(8-9-21-14)22-23(18,19)15-6-4-12(2)5-7-15/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyZTHGRXVNBAWKAJ-UONOGXRCSA-N
MW342.41 g/mol
LogP2.20
Rot. Bonds6

About ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate

ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate (PubChem CID 138968512) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
PubChem CID138968512
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Nameethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CCO1
InChIInChI=1S/C16H22O6S/c1-3-20-16(17)11-14-10-13(8-9-21-14)22-23(18,19)15-6-4-12(2)5-7-15/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyZTHGRXVNBAWKAJ-UONOGXRCSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968304
Ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
CID 154714998
Ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154714999
Ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
CID 154715000
Methyl 10-(4-methylphenyl)sulfonyloxydecanoate
CID 12573343
Methyl (6s)-6-tosyloxymethyloctanoate
CID 14464506
Methyl (6r)-6-tosyloxymethyloctanoate
CID 14464507
Methyl 3-hydroxy-2-(p-toluenesulfonyloxy)methyl-10-tetrahydropyranyloxydecanoate
CID 14543163
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester
CID 11056130
2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117630932
trans-(2-Acetoxycyclohexyl)methyl p-toluenesulfonate
CID 129803861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate (CID 138968512) is ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CCO1.
What is the InChIKey of ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The InChIKey is ZTHGRXVNBAWKAJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22O6S/c1-3-20-16(17)11-14-10-13(8-9-21-14)22-23(18,19)15-6-4-12(2)5-7-15/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate has a molecular weight of 342.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate is sourced from PubChem (CID 138968512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).