ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate

C20H20O5S — CID 10809291

IUPACethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)COC1c1ccccc1
InChIInChI=1S/C20H20O5S/c1-2-24-20(21)18-16(13-25-19(18)15-9-5-3-6-10-15)14-26(22,23)17-11-7-4-8-12-17/h3-12,19H,2,13-14H2,1H3
InChIKeyNMOROMPCMXARJL-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.09
Rot. Bonds6

About ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate

ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate (PubChem CID 10809291) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
PubChem CID10809291
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Nameethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)COC1c1ccccc1
InChIInChI=1S/C20H20O5S/c1-2-24-20(21)18-16(13-25-19(18)15-9-5-3-6-10-15)14-26(22,23)17-11-7-4-8-12-17/h3-12,19H,2,13-14H2,1H3
InChIKeyNMOROMPCMXARJL-UHFFFAOYSA-N
XLogP3.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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MF-tricyclic
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Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
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4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
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3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate (CID 10809291) is ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)COC1c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate?
The InChIKey is NMOROMPCMXARJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5S/c1-2-24-20(21)18-16(13-25-19(18)15-9-5-3-6-10-15)14-26(22,23)17-11-7-4-8-12-17/h3-12,19H,2,13-14H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate?
ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 10809291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).