ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate

C21H26O5S — CID 141263651

IUPACethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
SMILESCCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H26O5S/c1-6-25-19(22)21(20(3,4)5,17-10-8-7-9-11-17)26-27(23,24)18-14-12-16(2)13-15-18/h7-15H,6H2,1-5H3
InChIKeyQZBJAPYLHYWGCJ-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.21
Rot. Bonds6

About ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate

ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate (PubChem CID 141263651) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
PubChem CID141263651
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Nameethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
SMILESCCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H26O5S/c1-6-25-19(22)21(20(3,4)5,17-10-8-7-9-11-17)26-27(23,24)18-14-12-16(2)13-15-18/h7-15H,6H2,1-5H3
InChIKeyQZBJAPYLHYWGCJ-UHFFFAOYSA-N
XLogP4.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
CID 57244758
ethyl (2S,3E)-2-methyl-3-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylpropanoate
CID 92527840
2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 139700681
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium
CID 142212066
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
CID 87460648
ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
CID 134949166
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate (CID 141263651) is ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate is CCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate?
The InChIKey is QZBJAPYLHYWGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c1-6-25-19(22)21(20(3,4)5,17-10-8-7-9-11-17)26-27(23,24)18-14-12-16(2)13-15-18/h7-15H,6H2,1-5H3.
What are the key properties of ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate?
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate has a molecular weight of 390.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate is sourced from PubChem (CID 141263651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).