dimethyl(octyl)sulfanium;4-methylbenzenesulfonate

C17H30O3S2 — CID 162222255

IUPACdimethyl(octyl)sulfanium;4-methylbenzenesulfonate
SMILESCCCCCCCC[S+](C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H23S.C7H8O3S/c1-4-5-6-7-8-9-10-11(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyZUGXLFKCJOVMMD-UHFFFAOYSA-M
MW346.56 g/mol
LogP4.12
Rot. Bonds8

About dimethyl(octyl)sulfanium;4-methylbenzenesulfonate

dimethyl(octyl)sulfanium;4-methylbenzenesulfonate (PubChem CID 162222255) has the molecular formula C17H30O3S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is dimethyl(octyl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedimethyl(octyl)sulfanium;4-methylbenzenesulfonate
PubChem CID162222255
Molecular FormulaC17H30O3S2
Molecular Weight346.56 g/mol
Exact Mass346.16
IUPAC Namedimethyl(octyl)sulfanium;4-methylbenzenesulfonate
SMILESCCCCCCCC[S+](C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H23S.C7H8O3S/c1-4-5-6-7-8-9-10-11(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyZUGXLFKCJOVMMD-UHFFFAOYSA-M
XLogP4.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
CID 172776115
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
CID 139954858
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190

Frequently Asked Questions

What is the IUPAC name of dimethyl(octyl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of dimethyl(octyl)sulfanium;4-methylbenzenesulfonate (CID 162222255) is dimethyl(octyl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for dimethyl(octyl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for dimethyl(octyl)sulfanium;4-methylbenzenesulfonate is CCCCCCCC[S+](C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dimethyl(octyl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is ZUGXLFKCJOVMMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23S.C7H8O3S/c1-4-5-6-7-8-9-10-11(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dimethyl(octyl)sulfanium;4-methylbenzenesulfonate?
dimethyl(octyl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 346.56 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(octyl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 162222255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).