ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate

C17H24O4S — CID 67084595

IUPACethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
SMILESCCOC(=O)/C(=C/CCC(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H24O4S/c1-5-21-17(18)16(8-6-7-13(2)3)14-9-11-15(12-10-14)22(4,19)20/h8-13H,5-7H2,1-4H3/b16-8+
InChIKeyDILOGYVCUUTYBI-LZYBPNLTSA-N
MW324.44 g/mol
LogP3.47
Rot. Bonds7

About ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate

ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate (PubChem CID 67084595) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
PubChem CID67084595
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Nameethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
SMILESCCOC(=O)/C(=C/CCC(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H24O4S/c1-5-21-17(18)16(8-6-7-13(2)3)14-9-11-15(12-10-14)22(4,19)20/h8-13H,5-7H2,1-4H3/b16-8+
InChIKeyDILOGYVCUUTYBI-LZYBPNLTSA-N
XLogP3.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084596
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 67084406
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 53318984
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
CID 56955228
ethyl 2-phenylpent-2-enoate
CID 148550128
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate?
The IUPAC name of ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate (CID 67084595) is ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate?
The canonical SMILES for ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate is CCOC(=O)/C(=C/CCC(C)C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate?
The InChIKey is DILOGYVCUUTYBI-LZYBPNLTSA-N. The full InChI is InChI=1S/C17H24O4S/c1-5-21-17(18)16(8-6-7-13(2)3)14-9-11-15(12-10-14)22(4,19)20/h8-13H,5-7H2,1-4H3/b16-8+.
What are the key properties of ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate?
ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate has a molecular weight of 324.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate is sourced from PubChem (CID 67084595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).