methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium

C10H16O5S2 — CID 159375698

IUPACmethanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium
SMILESCOc1ccc([S+](C)C)cc1.CS(=O)(=O)O[O-]
InChIInChI=1S/C9H13OS.CH4O4S/c1-10-8-4-6-9(7-5-8)11(2)3;1-6(3,4)5-2/h4-7H,1-3H3;2H,1H3/q+1;/p-1
InChIKeyLKHDBONIQLIFHM-UHFFFAOYSA-M
MW280.37 g/mol
LogP0.17
Rot. Bonds3

About methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium

methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium (PubChem CID 159375698) has the molecular formula C10H16O5S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium.

Molecular Properties

Compound Namemethanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium
PubChem CID159375698
Molecular FormulaC10H16O5S2
Molecular Weight280.37 g/mol
Exact Mass280.04
IUPAC Namemethanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium
SMILESCOc1ccc([S+](C)C)cc1.CS(=O)(=O)O[O-]
InChIInChI=1S/C9H13OS.CH4O4S/c1-10-8-4-6-9(7-5-8)11(2)3;1-6(3,4)5-2/h4-7H,1-3H3;2H,1H3/q+1;/p-1
InChIKeyLKHDBONIQLIFHM-UHFFFAOYSA-M
XLogP0.17
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
dimethyl(phenyl)sulfanium;methanesulfonate
CID 158678678
4-methoxybenzenesulfonyl iodide
CID 23080708
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
(4-methoxyphenyl) hydroxymethanesulfonate
CID 140999217
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
CID 13311957
[1-(4-methoxyphenyl)-2-oxoethyl] methanesulfonate
CID 87719315
hydroxy-(4-methoxyphenyl)-oxo-sulfanylidene-lambda6-sulfane
CID 6912594
potassium;hydride;4-methoxybenzenesulfonamide
CID 173359933
CID 58079030
CID 58079030

Frequently Asked Questions

What is the IUPAC name of methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium?
The IUPAC name of methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium (CID 159375698) is methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium.
What is the SMILES notation for methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium?
The canonical SMILES for methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium is COc1ccc([S+](C)C)cc1.CS(=O)(=O)O[O-].
What is the InChIKey of methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium?
The InChIKey is LKHDBONIQLIFHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13OS.CH4O4S/c1-10-8-4-6-9(7-5-8)11(2)3;1-6(3,4)5-2/h4-7H,1-3H3;2H,1H3/q+1;/p-1.
What are the key properties of methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium?
methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium has a molecular weight of 280.37 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium is sourced from PubChem (CID 159375698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).