methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate

C14H16O5S — CID 11748473

IUPACmethyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate
SMILESCOC(=O)/C=C(\COC(C)=O)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O5S/c1-10-4-6-12(7-5-10)20(17)13(8-14(16)18-3)9-19-11(2)15/h4-8H,9H2,1-3H3/b13-8+
InChIKeyIGRMUWAKUGKWHA-MDWZMJQESA-N
MW296.34 g/mol
LogP1.72
Rot. Bonds5

About methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate

methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate (PubChem CID 11748473) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate
PubChem CID11748473
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Namemethyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate
SMILESCOC(=O)/C=C(\COC(C)=O)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O5S/c1-10-4-6-12(7-5-10)20(17)13(8-14(16)18-3)9-19-11(2)15/h4-8H,9H2,1-3H3/b13-8+
InChIKeyIGRMUWAKUGKWHA-MDWZMJQESA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 39660
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703
Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
CID 12388112
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate?
The IUPAC name of methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate (CID 11748473) is methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate?
The canonical SMILES for methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate is COC(=O)/C=C(\COC(C)=O)S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate?
The InChIKey is IGRMUWAKUGKWHA-MDWZMJQESA-N. The full InChI is InChI=1S/C14H16O5S/c1-10-4-6-12(7-5-10)20(17)13(8-14(16)18-3)9-19-11(2)15/h4-8H,9H2,1-3H3/b13-8+.
What are the key properties of methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate?
methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate has a molecular weight of 296.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate is sourced from PubChem (CID 11748473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).