2-(4-methylphenyl)sulfonylcyclohexan-1-one

C13H16O3S — CID 3333809

IUPAC2-(4-methylphenyl)sulfonylcyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)C2CCCCC2=O)cc1
InChIInChI=1S/C13H16O3S/c1-10-6-8-11(9-7-10)17(15,16)13-5-3-2-4-12(13)14/h6-9,13H,2-5H2,1H3
InChIKeyAAACOSUXEVDPSL-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.28
Rot. Bonds2

About 2-(4-methylphenyl)sulfonylcyclohexan-1-one

2-(4-methylphenyl)sulfonylcyclohexan-1-one (PubChem CID 3333809) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylcyclohexan-1-one
PubChem CID3333809
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-(4-methylphenyl)sulfonylcyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)C2CCCCC2=O)cc1
InChIInChI=1S/C13H16O3S/c1-10-6-8-11(9-7-10)17(15,16)13-5-3-2-4-12(13)14/h6-9,13H,2-5H2,1H3
InChIKeyAAACOSUXEVDPSL-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylcyclohexan-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfonylcyclohexan-1-one (CID 3333809) is 2-(4-methylphenyl)sulfonylcyclohexan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylcyclohexan-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonylcyclohexan-1-one is Cc1ccc(S(=O)(=O)C2CCCCC2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylcyclohexan-1-one?
The InChIKey is AAACOSUXEVDPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10-6-8-11(9-7-10)17(15,16)13-5-3-2-4-12(13)14/h6-9,13H,2-5H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonylcyclohexan-1-one?
2-(4-methylphenyl)sulfonylcyclohexan-1-one has a molecular weight of 252.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylcyclohexan-1-one is sourced from PubChem (CID 3333809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).