4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one

C14H18O3S — CID 117037250

IUPAC4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)C2CCC(=O)CC2)c(C)c1
InChIInChI=1S/C14H18O3S/c1-10-3-8-14(11(2)9-10)18(16,17)13-6-4-12(15)5-7-13/h3,8-9,13H,4-7H2,1-2H3
InChIKeyBFHTWTALNNPJLT-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.59
Rot. Bonds2

About 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one

4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one (PubChem CID 117037250) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one
PubChem CID117037250
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)C2CCC(=O)CC2)c(C)c1
InChIInChI=1S/C14H18O3S/c1-10-3-8-14(11(2)9-10)18(16,17)13-6-4-12(15)5-7-13/h3,8-9,13H,4-7H2,1-2H3
InChIKeyBFHTWTALNNPJLT-UHFFFAOYSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-ol
CID 106585470
N,2,5-trimethyl-N-(4-oxocyclohexyl)benzenesulfonamide
CID 79120226
2-(2,4-dimethylphenyl)sulfonylcyclohexan-1-amine
CID 64639437
2-(2,4-dimethylphenyl)sulfonylcyclohexan-1-ol
CID 106585473
(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate
CID 90028129
[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
CID 87696669
4-cyclohexylsulfonyl-3-methylaniline
CID 81193220
4-methyl-2-(4-methylcyclohexyl)sulfonylaniline
CID 81183994
2-(2,4-dimethylphenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine
CID 64640842
3-(2,4-dimethylphenyl)sulfonyl-N,2-dimethylcyclopentan-1-amine
CID 64904691
[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate
CID 175376418
4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one
CID 117034491

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one (CID 117037250) is 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one is Cc1ccc(S(=O)(=O)C2CCC(=O)CC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one?
The InChIKey is BFHTWTALNNPJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10-3-8-14(11(2)9-10)18(16,17)13-6-4-12(15)5-7-13/h3,8-9,13H,4-7H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one?
4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one has a molecular weight of 266.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one is sourced from PubChem (CID 117037250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).