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

C21H22O5S — CID 10834042

IUPACethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C21H22O5S/c1-3-25-21(22)19-15(2)18(26-20(19)16-10-6-4-7-11-16)14-27(23,24)17-12-8-5-9-13-17/h4-13,15,18H,3,14H2,1-2H3/t15-,18-/m1/s1
InChIKeyCRFJGJTWUSGYRK-CRAIPNDOSA-N
MW386.47 g/mol
LogP3.47
Rot. Bonds6

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

ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 10834042) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate
PubChem CID10834042
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Nameethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C21H22O5S/c1-3-25-21(22)19-15(2)18(26-20(19)16-10-6-4-7-11-16)14-27(23,24)17-12-8-5-9-13-17/h4-13,15,18H,3,14H2,1-2H3/t15-,18-/m1/s1
InChIKeyCRFJGJTWUSGYRK-CRAIPNDOSA-N
XLogP3.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-[3-methyl-1-(phenylsulfanyl)butyl]-6-phenyl-2H-pyran-2-one
CID 54681208
Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11485473
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
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-Oxo-4-phenylbutyl) 3-methylsulfonylbenzoate
CID 8898510
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
4-(4-Methylsulfonylphenyl)-3-phenyl-5-propan-2-ylidenefuran-2-one
CID 71740348

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate (CID 10834042) is ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is CRFJGJTWUSGYRK-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H22O5S/c1-3-25-21(22)19-15(2)18(26-20(19)16-10-6-4-7-11-16)14-27(23,24)17-12-8-5-9-13-17/h4-13,15,18H,3,14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate?
ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.47, 6 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)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 10834042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).