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

C20H22O4S — CID 102238805

IUPACmethyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate
SMILESCOC(=O)C(C/C=C/CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O4S/c1-24-20(21)19(25(22,23)18-14-8-4-9-15-18)16-10-3-7-13-17-11-5-2-6-12-17/h2-6,8-12,14-15,19H,7,13,16H2,1H3/b10-3+
InChIKeyDUESACWJYBMGEO-XCVCLJGOSA-N
MW358.46 g/mol
LogP3.58
Rot. Bonds8

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

methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate (PubChem CID 102238805) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate
PubChem CID102238805
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate
SMILESCOC(=O)C(C/C=C/CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O4S/c1-24-20(21)19(25(22,23)18-14-8-4-9-15-18)16-10-3-7-13-17-11-5-2-6-12-17/h2-6,8-12,14-15,19H,7,13,16H2,1H3/b10-3+
InChIKeyDUESACWJYBMGEO-XCVCLJGOSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
2-(4-Phenylphenyl)sulfonylacetic acid
CID 515118
3-(Biphenyl-4-sulfonyl)-propionic acid
CID 515130
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
2,2'-(4,4'-Biphenyldiyldisulfonyl)diacetic acid
CID 592094
Modafinil ester
CID 29984875
2-Methyl-2-(4-phenylphenyl)sulfonylpropanoic acid
CID 515129
Methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
CID 13050540

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate (CID 102238805) is methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate is COC(=O)C(C/C=C/CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate?
The InChIKey is DUESACWJYBMGEO-XCVCLJGOSA-N. The full InChI is InChI=1S/C20H22O4S/c1-24-20(21)19(25(22,23)18-14-8-4-9-15-18)16-10-3-7-13-17-11-5-2-6-12-17/h2-6,8-12,14-15,19H,7,13,16H2,1H3/b10-3+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate?
methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate has a molecular weight of 358.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate is sourced from PubChem (CID 102238805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).