1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene

C14H16O2S — CID 142168193

IUPAC1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene
SMILESC=C/C=C\C=C(/C)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C14H16O2S/c1-4-5-6-10-13(3)17(15,16)14-11-8-7-9-12(14)2/h4-11H,1H2,2-3H3/b6-5-,13-10+
InChIKeyPYFJYCMNOBHJNZ-UHYAQULISA-N
MW248.35 g/mol
LogP3.41
Rot. Bonds4

About 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene

1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene (PubChem CID 142168193) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene
PubChem CID142168193
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene
SMILESC=C/C=C\C=C(/C)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C14H16O2S/c1-4-5-6-10-13(3)17(15,16)14-11-8-7-9-12(14)2/h4-11H,1H2,2-3H3/b6-5-,13-10+
InChIKeyPYFJYCMNOBHJNZ-UHYAQULISA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
1-methyl-2-methylsulfonylbenzene;prop-1-ene
CID 142083462
ethane;[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxybenzene
CID 143117952
2-methylbenzenesulfonic acid
CID 6925
[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]sulfonylbenzene
CID 134299911
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
2-methylbenzenesulfonic acid;styrene;sulfane
CID 174831179
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
CID 170206355

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene (CID 142168193) is 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene is C=C/C=C\C=C(/C)S(=O)(=O)c1ccccc1C.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene?
The InChIKey is PYFJYCMNOBHJNZ-UHYAQULISA-N. The full InChI is InChI=1S/C14H16O2S/c1-4-5-6-10-13(3)17(15,16)14-11-8-7-9-12(14)2/h4-11H,1H2,2-3H3/b6-5-,13-10+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene?
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene has a molecular weight of 248.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene is sourced from PubChem (CID 142168193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).