[(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene

C20H25FO2S — CID 134921102

IUPAC[(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene
SMILESC=C(C1=C(C)CCCC1(C)C)/C(C)=C(/F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25FO2S/c1-14-10-9-13-20(4,5)18(14)15(2)16(3)19(21)24(22,23)17-11-7-6-8-12-17/h6-8,11-12H,2,9-10,13H2,1,3-5H3/b19-16-
InChIKeyLWMJFJPFVGWYPB-MNDPQUGUSA-N
MW348.48 g/mol
LogP5.74
Rot. Bonds4

About [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene

[(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene (PubChem CID 134921102) has the molecular formula C20H25FO2S and a molecular weight of 348.48 g/mol. Its IUPAC name is [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene
PubChem CID134921102
Molecular FormulaC20H25FO2S
Molecular Weight348.48 g/mol
Exact Mass348.16
IUPAC Name[(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene
SMILESC=C(C1=C(C)CCCC1(C)C)/C(C)=C(/F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25FO2S/c1-14-10-9-13-20(4,5)18(14)15(2)16(3)19(21)24(22,23)17-11-7-6-8-12-17/h6-8,11-12H,2,9-10,13H2,1,3-5H3/b19-16-
InChIKeyLWMJFJPFVGWYPB-MNDPQUGUSA-N
XLogP5.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene?
The IUPAC name of [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene (CID 134921102) is [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene.
What is the SMILES notation for [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene?
The canonical SMILES for [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene is C=C(C1=C(C)CCCC1(C)C)/C(C)=C(/F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene?
The InChIKey is LWMJFJPFVGWYPB-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H25FO2S/c1-14-10-9-13-20(4,5)18(14)15(2)16(3)19(21)24(22,23)17-11-7-6-8-12-17/h6-8,11-12H,2,9-10,13H2,1,3-5H3/b19-16-.
What are the key properties of [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene?
[(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene has a molecular weight of 348.48 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]sulfonylbenzene is sourced from PubChem (CID 134921102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).