[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate

C18H20INO5S — CID 11060033

IUPAC[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCOC(=O)/C([I+]c1ccccc1)=C(/C)N.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H12INO2.C7H8O3S/c1-8(13)10(11(14)15-2)12-9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-7H,1-2H3,(H-,13,14);2-5H,1H3,(H,8,9,10)
InChIKeyKEAKWWUHENCAHM-UHFFFAOYSA-N
MW489.33 g/mol
LogP-0.79
Rot. Bonds4

About [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate

[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 11060033) has the molecular formula C18H20INO5S and a molecular weight of 489.33 g/mol. Its IUPAC name is [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
PubChem CID11060033
Molecular FormulaC18H20INO5S
Molecular Weight489.33 g/mol
Exact Mass489.01
IUPAC Name[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCOC(=O)/C([I+]c1ccccc1)=C(/C)N.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H12INO2.C7H8O3S/c1-8(13)10(11(14)15-2)12-9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-7H,1-2H3,(H-,13,14);2-5H,1H3,(H,8,9,10)
InChIKeyKEAKWWUHENCAHM-UHFFFAOYSA-N
XLogP-0.79
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11466481
methyl (Z)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 5706322
ethyl (Z)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 11100043
methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354605
methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
CID 24899891
ethyl (Z)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 92016798
methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 134877982
ethyl (Z)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 134934392
ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 134935152
ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 134977307
ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 135051962
[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052098

Frequently Asked Questions

What is the IUPAC name of [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate (CID 11060033) is [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate is COC(=O)/C([I+]c1ccccc1)=C(/C)N.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is KEAKWWUHENCAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2.C7H8O3S/c1-8(13)10(11(14)15-2)12-9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-7H,1-2H3,(H-,13,14);2-5H,1H3,(H,8,9,10).
What are the key properties of [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 489.33 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11060033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).