ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate

C17H24O6S — CID 138968442

IUPACethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)O1
InChIInChI=1S/C17H24O6S/c1-4-21-17(18)11-14-10-15(9-13(3)22-14)23-24(19,20)16-7-5-12(2)6-8-16/h5-8,13-15H,4,9-11H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyNTKWVWDYIPVLDT-KFWWJZLASA-N
MW356.44 g/mol
LogP2.59
Rot. Bonds6

About ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate

ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate (PubChem CID 138968442) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
PubChem CID138968442
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Nameethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)O1
InChIInChI=1S/C17H24O6S/c1-4-21-17(18)11-14-10-15(9-13(3)22-14)23-24(19,20)16-7-5-12(2)6-8-16/h5-8,13-15H,4,9-11H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyNTKWVWDYIPVLDT-KFWWJZLASA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.59
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-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
2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
Ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 86762203
4-[[[4-(Trifluoromethyl)phenyl]sulfonyl]oxy]cyclohexaneacetic acid ethyl ester
CID 86762206
Ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate
CID 87411480
Methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
CID 87565143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate (CID 138968442) is ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)O1.
What is the InChIKey of ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The InChIKey is NTKWVWDYIPVLDT-KFWWJZLASA-N. The full InChI is InChI=1S/C17H24O6S/c1-4-21-17(18)11-14-10-15(9-13(3)22-14)23-24(19,20)16-7-5-12(2)6-8-16/h5-8,13-15H,4,9-11H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate has a molecular weight of 356.44 g/mol, XLogP of 2.59, 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,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate is sourced from PubChem (CID 138968442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).