1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene

C20H19F3O2S — CID 22917692

IUPAC1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
SMILESCC1CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C20H19F3O2S/c1-13-11-18(14-3-7-16(8-4-14)20(21,22)23)19(12-13)15-5-9-17(10-6-15)26(2,24)25/h3-10,13H,11-12H2,1-2H3
InChIKeyDDSLRGSIJJZFMK-UHFFFAOYSA-N
MW380.43 g/mol
LogP5.45
Rot. Bonds3

About 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene

1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene (PubChem CID 22917692) has the molecular formula C20H19F3O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
PubChem CID22917692
Molecular FormulaC20H19F3O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
SMILESCC1CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C20H19F3O2S/c1-13-11-18(14-3-7-16(8-4-14)20(21,22)23)19(12-13)15-5-9-17(10-6-15)26(2,24)25/h3-10,13H,11-12H2,1-2H3
InChIKeyDDSLRGSIJJZFMK-UHFFFAOYSA-N
XLogP5.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 55.45
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-[4-fluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917511
2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917570
1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279
1-[2-(4-methylsulfonylphenyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 91052710
2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene
CID 159398618
4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
CID 22917529
1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370383
2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine
CID 22917293
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
CID 22917568
[3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol
CID 19935679

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene (CID 22917692) is 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene is CC1CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene?
The InChIKey is DDSLRGSIJJZFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2S/c1-13-11-18(14-3-7-16(8-4-14)20(21,22)23)19(12-13)15-5-9-17(10-6-15)26(2,24)25/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene?
1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene has a molecular weight of 380.43 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 22917692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).