ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate

C22H24O5S — CID 10787169

IUPACethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate
SMILESCCOC(=O)C(c1ccccc1C=O)C(CS(=O)(=O)c1ccccc1)C1CC1
InChIInChI=1S/C22H24O5S/c1-2-27-22(24)21(19-11-7-6-8-17(19)14-23)20(16-12-13-16)15-28(25,26)18-9-4-3-5-10-18/h3-11,14,16,20-21H,2,12-13,15H2,1H3
InChIKeyXFQZFOQHPWMNLH-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.65
Rot. Bonds9

About ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate

ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate (PubChem CID 10787169) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate
PubChem CID10787169
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Nameethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate
SMILESCCOC(=O)C(c1ccccc1C=O)C(CS(=O)(=O)c1ccccc1)C1CC1
InChIInChI=1S/C22H24O5S/c1-2-27-22(24)21(19-11-7-6-8-17(19)14-23)20(16-12-13-16)15-28(25,26)18-9-4-3-5-10-18/h3-11,14,16,20-21H,2,12-13,15H2,1H3
InChIKeyXFQZFOQHPWMNLH-UHFFFAOYSA-N
XLogP3.65
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate
CID 101223009
2-[cyclopropyl(fluoro)methyl]benzaldehyde
CID 115015123
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
ethyl 2-(2-formylphenoxy)-2-phenylacetate
CID 15741875
ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate
CID 67485838
ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate
CID 125473025
ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate
CID 95239892
diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate
CID 88901261
2,2-diethoxyethylsulfonylbenzene
CID 11436831
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065
ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate
CID 22086033

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate (CID 10787169) is ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate is CCOC(=O)C(c1ccccc1C=O)C(CS(=O)(=O)c1ccccc1)C1CC1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate?
The InChIKey is XFQZFOQHPWMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5S/c1-2-27-22(24)21(19-11-7-6-8-17(19)14-23)20(16-12-13-16)15-28(25,26)18-9-4-3-5-10-18/h3-11,14,16,20-21H,2,12-13,15H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate?
ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate has a molecular weight of 400.50 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-3-cyclopropyl-2-(2-formylphenyl)butanoate is sourced from PubChem (CID 10787169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).