cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate

C19H30O4S2 — CID 18547596

IUPACcyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate
SMILESCCCC(=O)C[S+](C)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H23OS.C7H8O3S/c1-3-7-11(13)10-14(2)12-8-5-4-6-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h12H,3-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBEEMGAKTLVIFEY-UHFFFAOYSA-M
MW386.58 g/mol
LogP3.84
Rot. Bonds6

About cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate

cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate (PubChem CID 18547596) has the molecular formula C19H30O4S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate
PubChem CID18547596
Molecular FormulaC19H30O4S2
Molecular Weight386.58 g/mol
Exact Mass386.16
IUPAC Namecyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate
SMILESCCCC(=O)C[S+](C)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H23OS.C7H8O3S/c1-3-7-11(13)10-14(2)12-8-5-4-6-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h12H,3-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBEEMGAKTLVIFEY-UHFFFAOYSA-M
XLogP3.84
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate
CID 18547611
bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
CID 10876046
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate
CID 13379059
dimethyl(octyl)sulfanium;4-methylbenzenesulfonate
CID 162222255
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate (CID 18547596) is cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate is CCCC(=O)C[S+](C)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is BEEMGAKTLVIFEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23OS.C7H8O3S/c1-3-7-11(13)10-14(2)12-8-5-4-6-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h12H,3-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate?
cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 386.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 18547596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).