2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one

C15H18O4S — CID 57046884

IUPAC2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)CC2CCCCC2=O)cc1
InChIInChI=1S/C15H18O4S/c1-20(18,19)13-8-6-11(7-9-13)15(17)10-12-4-2-3-5-14(12)16/h6-9,12H,2-5,10H2,1H3
InChIKeyPJRGKESLTGDGAT-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.42
Rot. Bonds4

About 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one

2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one (PubChem CID 57046884) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one
PubChem CID57046884
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)CC2CCCCC2=O)cc1
InChIInChI=1S/C15H18O4S/c1-20(18,19)13-8-6-11(7-9-13)15(17)10-12-4-2-3-5-14(12)16/h6-9,12H,2-5,10H2,1H3
InChIKeyPJRGKESLTGDGAT-UHFFFAOYSA-N
XLogP2.42
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]cycloheptan-1-one
CID 97032911
2-[2-(4-chlorophenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381767
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 81467196
2-(2-oxocyclohexyl)acetate
CID 21196476
copper bis(2-(2-oxocyclohexyl)acetate)
CID 90449787
2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide
CID 63391222
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
4-[(2-oxocyclohexyl)methyl]benzamide
CID 18698705

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one (CID 57046884) is 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one is CS(=O)(=O)c1ccc(C(=O)CC2CCCCC2=O)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one?
The InChIKey is PJRGKESLTGDGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-20(18,19)13-8-6-11(7-9-13)15(17)10-12-4-2-3-5-14(12)16/h6-9,12H,2-5,10H2,1H3.
What are the key properties of 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one?
2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one has a molecular weight of 294.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one is sourced from PubChem (CID 57046884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).