methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate

C22H24O6S — CID 135027501

IUPACmethyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate
SMILESCOC(=O)/C=C/C(OC(C)=O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O6S/c1-17(23)28-20(14-16-22(24)27-2)21(15-13-18-9-5-3-6-10-18)29(25,26)19-11-7-4-8-12-19/h3-12,14,16,20-21H,13,15H2,1-2H3/b16-14+
InChIKeyUGPDVGGCRGKLFU-JQIJEIRASA-N
MW416.50 g/mol
LogP3.12
Rot. Bonds9

About methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate

methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate (PubChem CID 135027501) has the molecular formula C22H24O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate
PubChem CID135027501
Molecular FormulaC22H24O6S
Molecular Weight416.50 g/mol
Exact Mass416.13
IUPAC Namemethyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate
SMILESCOC(=O)/C=C/C(OC(C)=O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O6S/c1-17(23)28-20(14-16-22(24)27-2)21(15-13-18-9-5-3-6-10-18)29(25,26)19-11-7-4-8-12-19/h3-12,14,16,20-21H,13,15H2,1-2H3/b16-14+
InChIKeyUGPDVGGCRGKLFU-JQIJEIRASA-N
XLogP3.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate?
The IUPAC name of methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate (CID 135027501) is methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate.
What is the SMILES notation for methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate?
The canonical SMILES for methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate is COC(=O)/C=C/C(OC(C)=O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate?
The InChIKey is UGPDVGGCRGKLFU-JQIJEIRASA-N. The full InChI is InChI=1S/C22H24O6S/c1-17(23)28-20(14-16-22(24)27-2)21(15-13-18-9-5-3-6-10-18)29(25,26)19-11-7-4-8-12-19/h3-12,14,16,20-21H,13,15H2,1-2H3/b16-14+.
What are the key properties of methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate?
methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate has a molecular weight of 416.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate is sourced from PubChem (CID 135027501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).