2-pentylsulfonylcyclohexan-1-one

C11H20O3S — CID 107764455

IUPAC2-pentylsulfonylcyclohexan-1-one
SMILESCCCCCS(=O)(=O)C1CCCCC1=O
InChIInChI=1S/C11H20O3S/c1-2-3-6-9-15(13,14)11-8-5-4-7-10(11)12/h11H,2-9H2,1H3
InChIKeyBDPQIZWEYSYXRW-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.10
Rot. Bonds5

About 2-pentylsulfonylcyclohexan-1-one

2-pentylsulfonylcyclohexan-1-one (PubChem CID 107764455) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-pentylsulfonylcyclohexan-1-one.

Molecular Properties

Compound Name2-pentylsulfonylcyclohexan-1-one
PubChem CID107764455
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-pentylsulfonylcyclohexan-1-one
SMILESCCCCCS(=O)(=O)C1CCCCC1=O
InChIInChI=1S/C11H20O3S/c1-2-3-6-9-15(13,14)11-8-5-4-7-10(11)12/h11H,2-9H2,1H3
InChIKeyBDPQIZWEYSYXRW-UHFFFAOYSA-N
XLogP2.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methanesulfonylcyclohexan-1-one
CID 12268302
n-Hexasulfonyl-2-propanone
CID 522857
3-Methanesulfonylcyclohexan-1-one
CID 64716295
4-(Methylsulfonyl)cyclohexanone
CID 66940668
2-Methyl-1lambda6-thiane-1,1,4-trione
CID 4918347
2-(Methanesulfinyl)cyclohexan-1-one
CID 12674322
Cyclohexanone, 2-(butylthio)-
CID 11052358
Methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate
CID 18681429
Methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18681432
[Methyl-(2-oxocyclohexyl)-propyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57267445
[Dimethyl-(2-oxocyclohexyl)-lambda4-sulfanyl] fluoromethanesulfonate
CID 141109043
[Hexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 141112810

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfonylcyclohexan-1-one?
The IUPAC name of 2-pentylsulfonylcyclohexan-1-one (CID 107764455) is 2-pentylsulfonylcyclohexan-1-one.
What is the SMILES notation for 2-pentylsulfonylcyclohexan-1-one?
The canonical SMILES for 2-pentylsulfonylcyclohexan-1-one is CCCCCS(=O)(=O)C1CCCCC1=O.
What is the InChIKey of 2-pentylsulfonylcyclohexan-1-one?
The InChIKey is BDPQIZWEYSYXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-3-6-9-15(13,14)11-8-5-4-7-10(11)12/h11H,2-9H2,1H3.
What are the key properties of 2-pentylsulfonylcyclohexan-1-one?
2-pentylsulfonylcyclohexan-1-one has a molecular weight of 232.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfonylcyclohexan-1-one is sourced from PubChem (CID 107764455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).