methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate

C13H16O5S — CID 67457029

IUPACmethyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate
SMILESCOC(=O)/C(=C/C(OC)OC)S(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-16-12(17-2)9-11(13(14)18-3)19(15)10-7-5-4-6-8-10/h4-9,12H,1-3H3/b11-9-
InChIKeyJVDILDBLUZBMRH-LUAWRHEFSA-N
MW284.33 g/mol
LogP1.47
Rot. Bonds6

About methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate

methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate (PubChem CID 67457029) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate
PubChem CID67457029
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Namemethyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate
SMILESCOC(=O)/C(=C/C(OC)OC)S(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-16-12(17-2)9-11(13(14)18-3)19(15)10-7-5-4-6-8-10/h4-9,12H,1-3H3/b11-9-
InChIKeyJVDILDBLUZBMRH-LUAWRHEFSA-N
XLogP1.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid
CID 56635637
(Z)-2-(benzenesulfinyl)but-2-enoic acid
CID 15506223
(Z)-2-(benzenesulfinyl)-3-chloro-N-ethylprop-2-enamide
CID 121222450
methyl (E)-3-(benzenesulfinyl)prop-2-enoate
CID 11095882
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
(E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide
CID 53349771
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl hydrogen carbonate;phenol
CID 126664263
methyl (R)-benzenesulfinate
CID 11735002
methyl 2-benzhydrylprop-2-enoate
CID 67016942
dimethyl (E)-2,3-bis[dimethyl(phenyl)silyl]but-2-enedioate
CID 101127569
2-methoxy-2-oxoacetic acid;toluene
CID 159263355

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate?
The IUPAC name of methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate (CID 67457029) is methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate is COC(=O)/C(=C/C(OC)OC)S(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate?
The InChIKey is JVDILDBLUZBMRH-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H16O5S/c1-16-12(17-2)9-11(13(14)18-3)19(15)10-7-5-4-6-8-10/h4-9,12H,1-3H3/b11-9-.
What are the key properties of methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate?
methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate has a molecular weight of 284.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate is sourced from PubChem (CID 67457029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).