1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene

C16H16O2S — CID 12687371

IUPAC1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/Cc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c1-14-9-11-16(12-10-14)19(17,18)13-5-8-15-6-3-2-4-7-15/h2-7,9-13H,8H2,1H3/b13-5+
InChIKeyYEEWCOFYHREBKB-WLRTZDKTSA-N
MW272.37 g/mol
LogP3.53
Rot. Bonds4

About 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene

1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene (PubChem CID 12687371) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene
PubChem CID12687371
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/Cc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c1-14-9-11-16(12-10-14)19(17,18)13-5-8-15-6-3-2-4-7-15/h2-7,9-13H,8H2,1H3/b13-5+
InChIKeyYEEWCOFYHREBKB-WLRTZDKTSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene (CID 12687371) is 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C=C/Cc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene?
The InChIKey is YEEWCOFYHREBKB-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H16O2S/c1-14-9-11-16(12-10-14)19(17,18)13-5-8-15-6-3-2-4-7-15/h2-7,9-13H,8H2,1H3/b13-5+.
What are the key properties of 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene?
1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene has a molecular weight of 272.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3-phenylprop-1-enyl]sulfonylbenzene is sourced from PubChem (CID 12687371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).