ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate

C14H20O5S — CID 23642774

IUPACethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)OC(C)CCc1ccccc1
InChIInChI=1S/C14H20O5S/c1-3-18-14(15)11-20(16,17)19-12(2)9-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyOPHVUMYEJMTHBY-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.92
Rot. Bonds8

About ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate

ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate (PubChem CID 23642774) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate
PubChem CID23642774
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Nameethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)OC(C)CCc1ccccc1
InChIInChI=1S/C14H20O5S/c1-3-18-14(15)11-20(16,17)19-12(2)9-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyOPHVUMYEJMTHBY-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.92
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

4-phenylbutan-2-yl sulfamate
CID 24761702
ethyl 3-bromo-5-phenylpentanoate
CID 18918606
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 4-(2-phenylethylamino)pentanoate
CID 67423841
ethyl 2-phenylacetate
CID 7590
2-methyl-4-phenylbutanoic acid
CID 66896591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate?
The IUPAC name of ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate (CID 23642774) is ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate.
What is the SMILES notation for ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate?
The canonical SMILES for ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate is CCOC(=O)CS(=O)(=O)OC(C)CCc1ccccc1.
What is the InChIKey of ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate?
The InChIKey is OPHVUMYEJMTHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-3-18-14(15)11-20(16,17)19-12(2)9-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate?
ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate has a molecular weight of 300.38 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate is sourced from PubChem (CID 23642774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).