1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene

C20H25FO2S — CID 142955586

IUPAC1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
SMILESC/C(F)=C\C=C(/C)C1=C(c2ccc(S(C)(=O)=O)cc2)CC(C)(C)C1
InChIInChI=1S/C20H25FO2S/c1-14(6-7-15(2)21)18-12-20(3,4)13-19(18)16-8-10-17(11-9-16)24(5,22)23/h6-11H,12-13H2,1-5H3/b14-6+,15-7+
InChIKeyJGMZYORIIIFGJS-MKFXEVHTSA-N
MW348.48 g/mol
LogP5.48
Rot. Bonds4

About 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene

1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene (PubChem CID 142955586) has the molecular formula C20H25FO2S and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
PubChem CID142955586
Molecular FormulaC20H25FO2S
Molecular Weight348.48 g/mol
Exact Mass348.16
IUPAC Name1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
SMILESC/C(F)=C\C=C(/C)C1=C(c2ccc(S(C)(=O)=O)cc2)CC(C)(C)C1
InChIInChI=1S/C20H25FO2S/c1-14(6-7-15(2)21)18-12-20(3,4)13-19(18)16-8-10-17(11-9-16)24(5,22)23/h6-11H,12-13H2,1-5H3/b14-6+,15-7+
InChIKeyJGMZYORIIIFGJS-MKFXEVHTSA-N
XLogP5.48
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 ≤ 55.48
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

4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene
CID 142959219
1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142920510
1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
CID 67744512
1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene
CID 142970865
4-(4-methylsulfonylphenyl)pyridine
CID 119085244
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
CID 67570933
5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine
CID 173098337
2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917570

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene (CID 142955586) is 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene is C/C(F)=C\C=C(/C)C1=C(c2ccc(S(C)(=O)=O)cc2)CC(C)(C)C1.
What is the InChIKey of 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene?
The InChIKey is JGMZYORIIIFGJS-MKFXEVHTSA-N. The full InChI is InChI=1S/C20H25FO2S/c1-14(6-7-15(2)21)18-12-20(3,4)13-19(18)16-8-10-17(11-9-16)24(5,22)23/h6-11H,12-13H2,1-5H3/b14-6+,15-7+.
What are the key properties of 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene?
1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene has a molecular weight of 348.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene is sourced from PubChem (CID 142955586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).