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

C21H34O4S2 — CID 18547611

IUPACcyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate
SMILESCCCCCC(=O)C[S+](C)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H27OS.C7H8O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h14H,3-12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHSCHIZXXXQMONY-UHFFFAOYSA-M
MW414.63 g/mol
LogP4.62
Rot. Bonds8

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

cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate (PubChem CID 18547611) has the molecular formula C21H34O4S2 and a molecular weight of 414.63 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate
PubChem CID18547611
Molecular FormulaC21H34O4S2
Molecular Weight414.63 g/mol
Exact Mass414.19
IUPAC Namecyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate
SMILESCCCCCC(=O)C[S+](C)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H27OS.C7H8O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h14H,3-12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHSCHIZXXXQMONY-UHFFFAOYSA-M
XLogP4.62
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-oxopentyl)sulfanium;4-methylbenzenesulfonate
CID 18547596
dimethyl(octyl)sulfanium;4-methylbenzenesulfonate
CID 162222255
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
CID 10876046
(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate
CID 86584292
[12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate
CID 88678779
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
CID 172776115

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate (CID 18547611) is cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate is CCCCCC(=O)C[S+](C)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is HSCHIZXXXQMONY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27OS.C7H8O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h14H,3-12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate?
cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 414.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 18547611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).