methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate

C18H18O4S — CID 10616427

IUPACmethyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-22-18(19)17(14-8-11-15-9-4-2-5-10-15)23(20,21)16-12-6-3-7-13-16/h2-13,17H,14H2,1H3/b11-8+
InChIKeyWWDXAVNLFSVTDJ-DHZHZOJOSA-N
MW330.41 g/mol
LogP3.11
Rot. Bonds6

About methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate

methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate (PubChem CID 10616427) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
PubChem CID10616427
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-22-18(19)17(14-8-11-15-9-4-2-5-10-15)23(20,21)16-12-6-3-7-13-16/h2-13,17H,14H2,1H3/b11-8+
InChIKeyWWDXAVNLFSVTDJ-DHZHZOJOSA-N
XLogP3.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate (CID 10616427) is methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate is COC(=O)C(C/C=C/c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate?
The InChIKey is WWDXAVNLFSVTDJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H18O4S/c1-22-18(19)17(14-8-11-15-9-4-2-5-10-15)23(20,21)16-12-6-3-7-13-16/h2-13,17H,14H2,1H3/b11-8+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate?
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate has a molecular weight of 330.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate is sourced from PubChem (CID 10616427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).