1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene

C17H14O2S — CID 15505872

IUPAC1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene
SMILESCc1ccc(/C=C/S(=O)(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C17H14O2S/c1-15-7-9-17(10-8-15)12-14-20(18,19)13-11-16-5-3-2-4-6-16/h2-10,12,14H,1H3/b14-12+
InChIKeyZTTSFILCKRMZJF-WYMLVPIESA-N
MW282.36 g/mol
LogP3.39
Rot. Bonds2

About 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene

1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene (PubChem CID 15505872) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene
PubChem CID15505872
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene
SMILESCc1ccc(/C=C/S(=O)(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C17H14O2S/c1-15-7-9-17(10-8-15)12-14-20(18,19)13-11-16-5-3-2-4-6-16/h2-10,12,14H,1H3/b14-12+
InChIKeyZTTSFILCKRMZJF-WYMLVPIESA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-benzylsulfonylethenyl]-4-methylbenzene
CID 13164860
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159662189
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
1-[(E)-2-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylethenyl]-4-methylbenzene
CID 14929190
N-(3-ethynylphenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 71890358
2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile
CID 102516958
(E)-N-benzyl-2-(4-methylphenyl)-N-propan-2-ylethenesulfonamide
CID 52697174
4-methyl-N'-[(E)-2-phenylethenyl]sulfonylbenzenesulfonohydrazide
CID 8500656
(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide
CID 90553146

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene?
The IUPAC name of 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene (CID 15505872) is 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene.
What is the SMILES notation for 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene?
The canonical SMILES for 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene is Cc1ccc(/C=C/S(=O)(=O)C#Cc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene?
The InChIKey is ZTTSFILCKRMZJF-WYMLVPIESA-N. The full InChI is InChI=1S/C17H14O2S/c1-15-7-9-17(10-8-15)12-14-20(18,19)13-11-16-5-3-2-4-6-16/h2-10,12,14H,1H3/b14-12+.
What are the key properties of 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene?
1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene has a molecular weight of 282.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene is sourced from PubChem (CID 15505872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).