methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate

C15H18O5S — CID 10566921

IUPACmethyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
SMILESCOC(=O)/C=C/C(=O)CC(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O5S/c1-11-4-7-14(8-5-11)21(18,19)12(2)10-13(16)6-9-15(17)20-3/h4-9,12H,10H2,1-3H3/b9-6+
InChIKeyNTWWITVWXDYBKO-RMKNXTFCSA-N
MW310.37 g/mol
LogP1.85
Rot. Bonds6

About methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate

methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate (PubChem CID 10566921) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
PubChem CID10566921
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Namemethyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
SMILESCOC(=O)/C=C/C(=O)CC(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O5S/c1-11-4-7-14(8-5-11)21(18,19)12(2)10-13(16)6-9-15(17)20-3/h4-9,12H,10H2,1-3H3/b9-6+
InChIKeyNTWWITVWXDYBKO-RMKNXTFCSA-N
XLogP1.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.85
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

3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
CID 10404064
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764386
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 122398667
methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
CID 90354934
methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764387

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate?
The IUPAC name of methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate (CID 10566921) is methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate?
The canonical SMILES for methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate is COC(=O)/C=C/C(=O)CC(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate?
The InChIKey is NTWWITVWXDYBKO-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H18O5S/c1-11-4-7-14(8-5-11)21(18,19)12(2)10-13(16)6-9-15(17)20-3/h4-9,12H,10H2,1-3H3/b9-6+.
What are the key properties of methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate?
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate has a molecular weight of 310.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate is sourced from PubChem (CID 10566921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).