ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate

C18H26O5S — CID 102361774

IUPACethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate
SMILESC=C(C)[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)C(C)C(=O)OCC
InChIInChI=1S/C18H26O5S/c1-6-22-18(19)15(5)17(13(2)3)11-12-23-24(20,21)16-9-7-14(4)8-10-16/h7-10,15,17H,2,6,11-12H2,1,3-5H3/t15?,17-/m1/s1
InChIKeyPYFNHMPRJAIBHS-OMOCHNIRSA-N
MW354.47 g/mol
LogP3.48
Rot. Bonds9

About ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate

ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate (PubChem CID 102361774) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate
PubChem CID102361774
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Nameethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate
SMILESC=C(C)[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)C(C)C(=O)OCC
InChIInChI=1S/C18H26O5S/c1-6-22-18(19)15(5)17(13(2)3)11-12-23-24(20,21)16-9-7-14(4)8-10-16/h7-10,15,17H,2,6,11-12H2,1,3-5H3/t15?,17-/m1/s1
InChIKeyPYFNHMPRJAIBHS-OMOCHNIRSA-N
XLogP3.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
4-(7-Methoxy-7-oxoheptan-2-yl)benzene-1-sulfonic acid
CID 100942737
diMe-SPA6DC
CID 137628339
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415
Methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154713639
Ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154714999
4-Fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 154715562
Methyl 10-(4-methylphenyl)sulfonyloxydecanoate
CID 12573343
Methyl (6s)-6-tosyloxymethyloctanoate
CID 14464506

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate?
The IUPAC name of ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate (CID 102361774) is ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate.
What is the SMILES notation for ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate?
The canonical SMILES for ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate is C=C(C)[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)C(C)C(=O)OCC.
What is the InChIKey of ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate?
The InChIKey is PYFNHMPRJAIBHS-OMOCHNIRSA-N. The full InChI is InChI=1S/C18H26O5S/c1-6-22-18(19)15(5)17(13(2)3)11-12-23-24(20,21)16-9-7-14(4)8-10-16/h7-10,15,17H,2,6,11-12H2,1,3-5H3/t15?,17-/m1/s1.
What are the key properties of ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate?
ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate has a molecular weight of 354.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate is sourced from PubChem (CID 102361774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).