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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Related Compounds

1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene
CID 142970865
1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
CID 67744512
1-chloro-4-(4,4-dimethyl-2-phenylcyclopenten-1-yl)benzene
CID 69123397
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
CID 18934071
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956
5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933788
1-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 142955586
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
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

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).