ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate

C25H26O6S — CID 91407853

IUPACethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate
SMILESCCOC(=O)C(OCCOS(=O)(=O)c1ccccc1C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O6S/c1-3-29-24(26)25(21-13-6-4-7-14-21,22-15-8-5-9-16-22)30-18-19-31-32(27,28)23-17-11-10-12-20(23)2/h4-17H,3,18-19H2,1-2H3
InChIKeyJAVOHBXFQYOUSN-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.22
Rot. Bonds10

About ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate

ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate (PubChem CID 91407853) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate
PubChem CID91407853
Molecular FormulaC25H26O6S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Nameethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate
SMILESCCOC(=O)C(OCCOS(=O)(=O)c1ccccc1C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O6S/c1-3-29-24(26)25(21-13-6-4-7-14-21,22-15-8-5-9-16-22)30-18-19-31-32(27,28)23-17-11-10-12-20(23)2/h4-17H,3,18-19H2,1-2H3
InChIKeyJAVOHBXFQYOUSN-UHFFFAOYSA-N
XLogP4.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
CID 175027563
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
tridecyl 2-methylbenzenesulfonate
CID 173454644
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate
CID 91345108
CID 173257865
CID 173257865
2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
CID 86744340
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate?
The IUPAC name of ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate (CID 91407853) is ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate.
What is the SMILES notation for ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate?
The canonical SMILES for ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate is CCOC(=O)C(OCCOS(=O)(=O)c1ccccc1C)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate?
The InChIKey is JAVOHBXFQYOUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6S/c1-3-29-24(26)25(21-13-6-4-7-14-21,22-15-8-5-9-16-22)30-18-19-31-32(27,28)23-17-11-10-12-20(23)2/h4-17H,3,18-19H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate?
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate has a molecular weight of 454.54 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate is sourced from PubChem (CID 91407853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).