methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate

C20H22O4S — CID 102238798

IUPACmethyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
SMILESC=C[C@@H](CCc1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O4S/c1-3-17(15-14-16-10-6-4-7-11-16)19(20(21)24-2)25(22,23)18-12-8-5-9-13-18/h3-13,17,19H,1,14-15H2,2H3/t17-,19?/m0/s1
InChIKeyGJDROGXBBNDQEV-KKFHFHRHSA-N
MW358.46 g/mol
LogP3.44
Rot. Bonds8

About methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate

methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate (PubChem CID 102238798) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
PubChem CID102238798
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namemethyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
SMILESC=C[C@@H](CCc1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O4S/c1-3-17(15-14-16-10-6-4-7-11-16)19(20(21)24-2)25(22,23)18-12-8-5-9-13-18/h3-13,17,19H,1,14-15H2,2H3/t17-,19?/m0/s1
InChIKeyGJDROGXBBNDQEV-KKFHFHRHSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
CID 23726701
methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064297
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064942
[1-(benzenesulfonyl)-3-phenylpropoxy]-trimethylsilane
CID 10980970
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
[1-(benzenesulfonyl)-1,4-diphenylbutan-2-yl] acetate
CID 132604707
ethane;methyl 2-phenylbut-3-enoate
CID 177056138

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate?
The IUPAC name of methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate (CID 102238798) is methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate.
What is the SMILES notation for methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate?
The canonical SMILES for methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate is C=C[C@@H](CCc1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate?
The InChIKey is GJDROGXBBNDQEV-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H22O4S/c1-3-17(15-14-16-10-6-4-7-11-16)19(20(21)24-2)25(22,23)18-12-8-5-9-13-18/h3-13,17,19H,1,14-15H2,2H3/t17-,19?/m0/s1.
What are the key properties of methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate?
methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate has a molecular weight of 358.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate is sourced from PubChem (CID 102238798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).