1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene

C20H21FO2S — CID 67744512

IUPAC1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
SMILESCC1(C)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1
InChIInChI=1S/C20H21FO2S/c1-20(2)12-17(14-8-10-15(11-9-14)24(3,22)23)18(13-20)16-6-4-5-7-19(16)21/h4-11H,12-13H2,1-3H3
InChIKeyMFBBHYIQKPNMSZ-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.96
Rot. Bonds3

About 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene

1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene (PubChem CID 67744512) has the molecular formula C20H21FO2S and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
PubChem CID67744512
Molecular FormulaC20H21FO2S
Molecular Weight344.45 g/mol
Exact Mass344.12
IUPAC Name1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
SMILESCC1(C)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1
InChIInChI=1S/C20H21FO2S/c1-20(2)12-17(14-8-10-15(11-9-14)24(3,22)23)18(13-20)16-6-4-5-7-19(16)21/h4-11H,12-13H2,1-3H3
InChIKeyMFBBHYIQKPNMSZ-UHFFFAOYSA-N
XLogP4.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene
CID 142970865
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 142955586
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
1-chloro-4-(4,4-dimethyl-2-phenylcyclopenten-1-yl)benzene
CID 69123397
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
4-[4,4-dimethyl-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide
CID 22917330
6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
CID 18933916
2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one
CID 166387621

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene?
The IUPAC name of 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene (CID 67744512) is 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene?
The canonical SMILES for 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene is CC1(C)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1.
What is the InChIKey of 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene?
The InChIKey is MFBBHYIQKPNMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO2S/c1-20(2)12-17(14-8-10-15(11-9-14)24(3,22)23)18(13-20)16-6-4-5-7-19(16)21/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene?
1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene has a molecular weight of 344.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene is sourced from PubChem (CID 67744512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).