hexyl(dimethyl)sulfanium;methyl sulfate

C9H22O4S2 — CID 88683153

IUPAChexyl(dimethyl)sulfanium;methyl sulfate
SMILESCCCCCC[S+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C8H19S.CH4O4S/c1-4-5-6-7-8-9(2)3;1-5-6(2,3)4/h4-8H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKXDLQKAJJCMXID-UHFFFAOYSA-M
MW258.40 g/mol
LogP1.54
Rot. Bonds6

About hexyl(dimethyl)sulfanium;methyl sulfate

hexyl(dimethyl)sulfanium;methyl sulfate (PubChem CID 88683153) has the molecular formula C9H22O4S2 and a molecular weight of 258.40 g/mol. Its IUPAC name is hexyl(dimethyl)sulfanium;methyl sulfate.

Molecular Properties

Compound Namehexyl(dimethyl)sulfanium;methyl sulfate
PubChem CID88683153
Molecular FormulaC9H22O4S2
Molecular Weight258.40 g/mol
Exact Mass258.10
IUPAC Namehexyl(dimethyl)sulfanium;methyl sulfate
SMILESCCCCCC[S+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C8H19S.CH4O4S/c1-4-5-6-7-8-9(2)3;1-5-6(2,3)4/h4-8H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKXDLQKAJJCMXID-UHFFFAOYSA-M
XLogP1.54
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 51.54
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

methyl sulfate;undecylazanium
CID 18691759
methyl sulfate;nonadecylsulfanium
CID 160994497
dimethyl(tetradecyl)sulfanium bromide
CID 158828047
dodecyl(dimethyl)sulfanium bromide
CID 24745202
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
dimethyl(octyl)sulfanium;4-methylbenzenesulfonate
CID 162222255
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
CID 159449901

Frequently Asked Questions

What is the IUPAC name of hexyl(dimethyl)sulfanium;methyl sulfate?
The IUPAC name of hexyl(dimethyl)sulfanium;methyl sulfate (CID 88683153) is hexyl(dimethyl)sulfanium;methyl sulfate.
What is the SMILES notation for hexyl(dimethyl)sulfanium;methyl sulfate?
The canonical SMILES for hexyl(dimethyl)sulfanium;methyl sulfate is CCCCCC[S+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of hexyl(dimethyl)sulfanium;methyl sulfate?
The InChIKey is KXDLQKAJJCMXID-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19S.CH4O4S/c1-4-5-6-7-8-9(2)3;1-5-6(2,3)4/h4-8H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of hexyl(dimethyl)sulfanium;methyl sulfate?
hexyl(dimethyl)sulfanium;methyl sulfate has a molecular weight of 258.40 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(dimethyl)sulfanium;methyl sulfate is sourced from PubChem (CID 88683153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).