tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate

C19H28O5S — CID 73075806

IUPACtert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
SMILESCCOC(C=C(C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C19H28O5S/c1-7-22-17(23-8-2)13-16(18(20)24-19(4,5)6)25(21)15-11-9-14(3)10-12-15/h9-13,17H,7-8H2,1-6H3
InChIKeyVYDNOWIQQKNOKQ-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.73
Rot. Bonds8

About tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate

tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate (PubChem CID 73075806) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
PubChem CID73075806
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Nametert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
SMILESCCOC(C=C(C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C19H28O5S/c1-7-22-17(23-8-2)13-16(18(20)24-19(4,5)6)25(21)15-11-9-14(3)10-12-15/h9-13,17H,7-8H2,1-6H3
InChIKeyVYDNOWIQQKNOKQ-UHFFFAOYSA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.73
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

tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435
Methyl 3-ethoxy-2-((4-methylphenyl)sulfonyl)acrylate
CID 3005099
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
3-(4-Methylphenyl)sulfonylpyran-2-one
CID 13541299
ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
CID 58159223
ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 70426886
ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate
CID 89460334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate?
The IUPAC name of tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate (CID 73075806) is tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate.
What is the SMILES notation for tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate?
The canonical SMILES for tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate is CCOC(C=C(C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate?
The InChIKey is VYDNOWIQQKNOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5S/c1-7-22-17(23-8-2)13-16(18(20)24-19(4,5)6)25(21)15-11-9-14(3)10-12-15/h9-13,17H,7-8H2,1-6H3.
What are the key properties of tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate?
tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate has a molecular weight of 368.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate is sourced from PubChem (CID 73075806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).