methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate

C19H20O4S — CID 102238804

IUPACmethyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate
SMILESCOC(=O)C(C/C=C/Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-23-19(20)18(24(21,22)17-13-6-3-7-14-17)15-9-8-12-16-10-4-2-5-11-16/h2-11,13-14,18H,12,15H2,1H3/b9-8+
InChIKeyNRZDVZQGETYEAZ-CMDGGOBGSA-N
MW344.43 g/mol
LogP3.19
Rot. Bonds7

About methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate

methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate (PubChem CID 102238804) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate
PubChem CID102238804
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate
SMILESCOC(=O)C(C/C=C/Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-23-19(20)18(24(21,22)17-13-6-3-7-14-17)15-9-8-12-16-10-4-2-5-11-16/h2-11,13-14,18H,12,15H2,1H3/b9-8+
InChIKeyNRZDVZQGETYEAZ-CMDGGOBGSA-N
XLogP3.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.19
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)-6-phenylhex-4-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate (CID 102238804) is methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate is COC(=O)C(C/C=C/Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate?
The InChIKey is NRZDVZQGETYEAZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H20O4S/c1-23-19(20)18(24(21,22)17-13-6-3-7-14-17)15-9-8-12-16-10-4-2-5-11-16/h2-11,13-14,18H,12,15H2,1H3/b9-8+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate?
methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate has a molecular weight of 344.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate is sourced from PubChem (CID 102238804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).