[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

C23H22O6S — CID 55466660

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H22O6S/c1-3-17-9-11-18(12-10-17)21(24)16(2)29-23(25)22-19(13-14-28-22)15-30(26,27)20-7-5-4-6-8-20/h4-14,16H,3,15H2,1-2H3
InChIKeyVLKASCPMPTXQEL-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.24
Rot. Bonds8

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466660) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466660
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H22O6S/c1-3-17-9-11-18(12-10-17)21(24)16(2)29-23(25)22-19(13-14-28-22)15-30(26,27)20-7-5-4-6-8-20/h4-14,16H,3,15H2,1-2H3
InChIKeyVLKASCPMPTXQEL-UHFFFAOYSA-N
XLogP4.24
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate with MolForge

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Related Compounds

ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466315
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467064
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466137
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466987
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752998
3-(benzenesulfonylmethyl)-N'-[2-(2-ethylphenoxy)acetyl]furan-2-carbohydrazide
CID 55466162
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467166
3-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51283662
3-(benzenesulfonylmethyl)-N'-[2-(4-ethoxyphenoxy)propanoyl]furan-2-carbohydrazide
CID 46665405
3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide
CID 36711218
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466660) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is CCc1ccc(C(=O)C(C)OC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is VLKASCPMPTXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S/c1-3-17-9-11-18(12-10-17)21(24)16(2)29-23(25)22-19(13-14-28-22)15-30(26,27)20-7-5-4-6-8-20/h4-14,16H,3,15H2,1-2H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).