methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate

C13H14O6S — CID 82550643

IUPACmethyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCS(=O)(=O)c1ccc(/C(O)=C/C(=O)C(=O)OC)cc1
InChIInChI=1S/C13H14O6S/c1-3-20(17,18)10-6-4-9(5-7-10)11(14)8-12(15)13(16)19-2/h4-8,14H,3H2,1-2H3/b11-8-
InChIKeyFMVVRDDALGSEGW-FLIBITNWSA-N
MW298.32 g/mol
LogP1.12
Rot. Bonds5

About methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82550643) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82550643
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Namemethyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCS(=O)(=O)c1ccc(/C(O)=C/C(=O)C(=O)OC)cc1
InChIInChI=1S/C13H14O6S/c1-3-20(17,18)10-6-4-9(5-7-10)11(14)8-12(15)13(16)19-2/h4-8,14H,3H2,1-2H3/b11-8-
InChIKeyFMVVRDDALGSEGW-FLIBITNWSA-N
XLogP1.12
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82553734
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74565208
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833
propyl 4-ethylsulfonylbenzoate
CID 142374823
methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550762

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82550643) is methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate is CCS(=O)(=O)c1ccc(/C(O)=C/C(=O)C(=O)OC)cc1.
What is the InChIKey of methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is FMVVRDDALGSEGW-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14O6S/c1-3-20(17,18)10-6-4-9(5-7-10)11(14)8-12(15)13(16)19-2/h4-8,14H,3H2,1-2H3/b11-8-.
What are the key properties of methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 298.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82550643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).