4-(4-methylsulfonylphenyl)cyclohexan-1-one

C13H16O3S — CID 22633637

IUPAC4-(4-methylsulfonylphenyl)cyclohexan-1-one
SMILESCS(=O)(=O)c1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C13H16O3S/c1-17(15,16)13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyKDSKBDGOMHNDAM-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.32
Rot. Bonds2

About 4-(4-methylsulfonylphenyl)cyclohexan-1-one

4-(4-methylsulfonylphenyl)cyclohexan-1-one (PubChem CID 22633637) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)cyclohexan-1-one
PubChem CID22633637
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name4-(4-methylsulfonylphenyl)cyclohexan-1-one
SMILESCS(=O)(=O)c1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C13H16O3S/c1-17(15,16)13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyKDSKBDGOMHNDAM-UHFFFAOYSA-N
XLogP2.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)cyclohexan-1-one?
The IUPAC name of 4-(4-methylsulfonylphenyl)cyclohexan-1-one (CID 22633637) is 4-(4-methylsulfonylphenyl)cyclohexan-1-one.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)cyclohexan-1-one?
The canonical SMILES for 4-(4-methylsulfonylphenyl)cyclohexan-1-one is CS(=O)(=O)c1ccc(C2CCC(=O)CC2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)cyclohexan-1-one?
The InChIKey is KDSKBDGOMHNDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-17(15,16)13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)cyclohexan-1-one?
4-(4-methylsulfonylphenyl)cyclohexan-1-one has a molecular weight of 252.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)cyclohexan-1-one is sourced from PubChem (CID 22633637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).