1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene

C22H27ClO2S — CID 142970865

IUPAC1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene
SMILESCC1=C(c2ccc(S(C)(=O)=O)cc2)CC(C)(C)C1.Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20O2S.C7H7Cl/c1-11-9-15(2,3)10-14(11)12-5-7-13(8-6-12)18(4,16)17;1-6-2-4-7(8)5-3-6/h5-8H,9-10H2,1-4H3;2-5H,1H3
InChIKeyYMVCZERABJSQJD-UHFFFAOYSA-N
MW390.98 g/mol
LogP6.33
Rot. Bonds2

About 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene

1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene (PubChem CID 142970865) has the molecular formula C22H27ClO2S and a molecular weight of 390.98 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene
PubChem CID142970865
Molecular FormulaC22H27ClO2S
Molecular Weight390.98 g/mol
Exact Mass390.14
IUPAC Name1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene
SMILESCC1=C(c2ccc(S(C)(=O)=O)cc2)CC(C)(C)C1.Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20O2S.C7H7Cl/c1-11-9-15(2,3)10-14(11)12-5-7-13(8-6-12)18(4,16)17;1-6-2-4-7(8)5-3-6/h5-8H,9-10H2,1-4H3;2-5H,1H3
InChIKeyYMVCZERABJSQJD-UHFFFAOYSA-N
XLogP6.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.98
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
CID 67744512
(4-chlorophenyl)-(4-methylphenyl)-(4-methylsulfonylphenyl)sulfanium
CID 58963853
1-chloro-4-(4,4-dimethyl-2-phenylcyclopenten-1-yl)benzene
CID 69123397
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
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
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
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933788

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene?
The IUPAC name of 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene (CID 142970865) is 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene.
What is the SMILES notation for 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene?
The canonical SMILES for 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene is CC1=C(c2ccc(S(C)(=O)=O)cc2)CC(C)(C)C1.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene?
The InChIKey is YMVCZERABJSQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S.C7H7Cl/c1-11-9-15(2,3)10-14(11)12-5-7-13(8-6-12)18(4,16)17;1-6-2-4-7(8)5-3-6/h5-8H,9-10H2,1-4H3;2-5H,1H3.
What are the key properties of 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene?
1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene has a molecular weight of 390.98 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;1-methylsulfonyl-4-(2,4,4-trimethylcyclopenten-1-yl)benzene is sourced from PubChem (CID 142970865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).