ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate

C20H19NO7S — CID 134921040

IUPACethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19NO7S/c1-3-27-19(22)17-13(2)28-20(29(25,26)16-7-5-4-6-8-16)18(17)14-9-11-15(12-10-14)21(23)24/h4-12,18,20H,3H2,1-2H3/t18-,20+/m0/s1
InChIKeyOYOAPNUHANSMIN-AZUAARDMSA-N
MW417.44 g/mol
LogP3.35
Rot. Bonds6

About ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate

ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate (PubChem CID 134921040) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate
PubChem CID134921040
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Nameethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19NO7S/c1-3-27-19(22)17-13(2)28-20(29(25,26)16-7-5-4-6-8-16)18(17)14-9-11-15(12-10-14)21(23)24/h4-12,18,20H,3H2,1-2H3/t18-,20+/m0/s1
InChIKeyOYOAPNUHANSMIN-AZUAARDMSA-N
XLogP3.35
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate (CID 134921040) is ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C)O[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate?
The InChIKey is OYOAPNUHANSMIN-AZUAARDMSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-3-27-19(22)17-13(2)28-20(29(25,26)16-7-5-4-6-8-16)18(17)14-9-11-15(12-10-14)21(23)24/h4-12,18,20H,3H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate?
ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 134921040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).