methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate

C16H22O5S — CID 102573431

IUPACmethyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
SMILESCCOC(/C=C(\C(=O)OC)S(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H22O5S/c1-5-20-15(21-6-2)11-14(16(17)19-4)22(18)13-9-7-12(3)8-10-13/h7-11,15H,5-6H2,1-4H3/b14-11+
InChIKeyUAUNWTPFQCVCQE-SDNWHVSQSA-N
MW326.41 g/mol
LogP2.56
Rot. Bonds8

About methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate

methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate (PubChem CID 102573431) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
PubChem CID102573431
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namemethyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
SMILESCCOC(/C=C(\C(=O)OC)S(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H22O5S/c1-5-20-15(21-6-2)11-14(16(17)19-4)22(18)13-9-7-12(3)8-10-13/h7-11,15H,5-6H2,1-4H3/b14-11+
InChIKeyUAUNWTPFQCVCQE-SDNWHVSQSA-N
XLogP2.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.56
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

butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435
(E)-Ethyl 3-tosylacrylate
CID 11230550
Methyl 3-ethoxy-2-((4-methylphenyl)sulfonyl)acrylate
CID 3005099
methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate
CID 71812511
3-(p-Tolylthio)-2-pyrone
CID 13415710
3-[(4-Methylphenyl)sulfinyl]-2(5H)-furanone
CID 13610772
5-(4-Methylphenyl)sulfinyl-2,3-dihydropyran-6-one
CID 13641861
ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate
CID 14196359
Ethyl 2-(tosylmethyl)acrylate
CID 11011004
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate?
The IUPAC name of methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate (CID 102573431) is methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate.
What is the SMILES notation for methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate?
The canonical SMILES for methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate is CCOC(/C=C(\C(=O)OC)S(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate?
The InChIKey is UAUNWTPFQCVCQE-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H22O5S/c1-5-20-15(21-6-2)11-14(16(17)19-4)22(18)13-9-7-12(3)8-10-13/h7-11,15H,5-6H2,1-4H3/b14-11+.
What are the key properties of methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate?
methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate has a molecular weight of 326.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate is sourced from PubChem (CID 102573431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).