ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate

C20H28O5S — CID 102361776

IUPACethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate
SMILESC=CCC(C(=O)OCC)[C@H](CCOS(=O)(=O)c1ccc(C)cc1)C(=C)C
InChIInChI=1S/C20H28O5S/c1-6-8-19(20(21)24-7-2)18(15(3)4)13-14-25-26(22,23)17-11-9-16(5)10-12-17/h6,9-12,18-19H,1,3,7-8,13-14H2,2,4-5H3/t18-,19?/m1/s1
InChIKeyAMMMDEVSBCGONX-MRTLOADZSA-N
MW380.51 g/mol
LogP4.04
Rot. Bonds11

About ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate

ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate (PubChem CID 102361776) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate
PubChem CID102361776
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Nameethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate
SMILESC=CCC(C(=O)OCC)[C@H](CCOS(=O)(=O)c1ccc(C)cc1)C(=C)C
InChIInChI=1S/C20H28O5S/c1-6-8-19(20(21)24-7-2)18(15(3)4)13-14-25-26(22,23)17-11-9-16(5)10-12-17/h6,9-12,18-19H,1,3,7-8,13-14H2,2,4-5H3/t18-,19?/m1/s1
InChIKeyAMMMDEVSBCGONX-MRTLOADZSA-N
XLogP4.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.04
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
3-(4-Sulfophenyl)butyrate
CID 46173017
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
(4-Oxocyclohexyl)methyl 4-methylbenzenesulfonate
CID 287433
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate?
The IUPAC name of ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate (CID 102361776) is ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate?
The canonical SMILES for ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate is C=CCC(C(=O)OCC)[C@H](CCOS(=O)(=O)c1ccc(C)cc1)C(=C)C.
What is the InChIKey of ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate?
The InChIKey is AMMMDEVSBCGONX-MRTLOADZSA-N. The full InChI is InChI=1S/C20H28O5S/c1-6-8-19(20(21)24-7-2)18(15(3)4)13-14-25-26(22,23)17-11-9-16(5)10-12-17/h6,9-12,18-19H,1,3,7-8,13-14H2,2,4-5H3/t18-,19?/m1/s1.
What are the key properties of ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate?
ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate has a molecular weight of 380.51 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 102361776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).