methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate

C21H20O5S — CID 101098130

IUPACmethyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H20O5S/c1-15-8-11-18(12-9-15)27(23,24)19-14-17(10-13-20(22)25-2)26-21(19)16-6-4-3-5-7-16/h3-14,19,21H,1-2H3/b13-10+/t19-,21+/m0/s1
InChIKeyAXFXHJILDCHIAE-KAWBUVPWSA-N
MW384.45 g/mol
LogP3.52
Rot. Bonds5

About methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate

methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate (PubChem CID 101098130) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate
PubChem CID101098130
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Namemethyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H20O5S/c1-15-8-11-18(12-9-15)27(23,24)19-14-17(10-13-20(22)25-2)26-21(19)16-6-4-3-5-7-16/h3-14,19,21H,1-2H3/b13-10+/t19-,21+/m0/s1
InChIKeyAXFXHJILDCHIAE-KAWBUVPWSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate (CID 101098130) is methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate is COC(=O)/C=C/C1=C[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)O1.
What is the InChIKey of methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate?
The InChIKey is AXFXHJILDCHIAE-KAWBUVPWSA-N. The full InChI is InChI=1S/C21H20O5S/c1-15-8-11-18(12-9-15)27(23,24)19-14-17(10-13-20(22)25-2)26-21(19)16-6-4-3-5-7-16/h3-14,19,21H,1-2H3/b13-10+/t19-,21+/m0/s1.
What are the key properties of methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate?
methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate has a molecular weight of 384.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate is sourced from PubChem (CID 101098130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).