1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene

C20H21ClO2S — CID 10155469

IUPAC1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
SMILESCC1(C)CC(c2ccc(Cl)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C20H21ClO2S/c1-20(2)12-18(14-4-8-16(21)9-5-14)19(13-20)15-6-10-17(11-7-15)24(3,22)23/h4-11H,12-13H2,1-3H3
InChIKeyHUVCBGHNHBHJBX-UHFFFAOYSA-N
MW360.91 g/mol
LogP5.47
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene

1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene (PubChem CID 10155469) has the molecular formula C20H21ClO2S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
PubChem CID10155469
Molecular FormulaC20H21ClO2S
Molecular Weight360.91 g/mol
Exact Mass360.10
IUPAC Name1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
SMILESCC1(C)CC(c2ccc(Cl)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C20H21ClO2S/c1-20(2)12-18(14-4-8-16(21)9-5-14)19(13-20)15-6-10-17(11-7-15)24(3,22)23/h4-11H,12-13H2,1-3H3
InChIKeyHUVCBGHNHBHJBX-UHFFFAOYSA-N
XLogP5.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene (CID 10155469) is 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene is CC1(C)CC(c2ccc(Cl)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene?
The InChIKey is HUVCBGHNHBHJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO2S/c1-20(2)12-18(14-4-8-16(21)9-5-14)19(13-20)15-6-10-17(11-7-15)24(3,22)23/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene?
1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene has a molecular weight of 360.91 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene is sourced from PubChem (CID 10155469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).