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

C23H26O5S — CID 10621726

IUPACethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C23H26O5S/c1-4-27-23(24)21-20(16(2)3)19(28-22(21)17-11-7-5-8-12-17)15-29(25,26)18-13-9-6-10-14-18/h5-14,16,19-20H,4,15H2,1-3H3/t19-,20-/m1/s1
InChIKeyFFFMRFCUOHIRIK-WOJBJXKFSA-N
MW414.52 g/mol
LogP4.11
Rot. Bonds7

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

ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate (PubChem CID 10621726) has the molecular formula C23H26O5S and a molecular weight of 414.52 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
PubChem CID10621726
Molecular FormulaC23H26O5S
Molecular Weight414.52 g/mol
Exact Mass414.15
IUPAC Nameethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C23H26O5S/c1-4-27-23(24)21-20(16(2)3)19(28-22(21)17-11-7-5-8-12-17)15-29(25,26)18-13-9-6-10-14-18/h5-14,16,19-20H,4,15H2,1-3H3/t19-,20-/m1/s1
InChIKeyFFFMRFCUOHIRIK-WOJBJXKFSA-N
XLogP4.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
3-Isopropyl-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 11243701
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
4-(4-Methylsulfonylphenyl)-3-phenyl-5-propan-2-ylidenefuran-2-one
CID 71740348
(5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
CID 73345985
(1,1-Dioxo-2-phenyl-1-benzothiophen-3-yl) acetate
CID 387199
(E)-1-((4,4-difluorocyclohexane-1-carbonyl)oxy)-8-(phenylsulfonyl)oct-6-en-4-yl benzoate
CID 163359673
[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate (CID 10621726) is ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C(C)C.
What is the InChIKey of ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is FFFMRFCUOHIRIK-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H26O5S/c1-4-27-23(24)21-20(16(2)3)19(28-22(21)17-11-7-5-8-12-17)15-29(25,26)18-13-9-6-10-14-18/h5-14,16,19-20H,4,15H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 10621726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).